Molecule SMILES: CC1C=C2C3C4C1C2N34
Rotational constants A, B, C (GHz): 3.84137, 1.64453, 1.51951
Dipole moment mu (Debye): 2.2229
Isotropic polarizability alpha (Bohr^3): 80.26
HOMO energy (Hartree): -0.2071
LUMO energy (Hartree): -0.0462
HOMO-LUMO gap (Hartree): 0.1609
Electronic spatial extent r2 (Bohr^2): 924.7547
Zero-point vibrational energy (Hartree): 0.148619
Internal energy at 0 K (Hartree): -364.676831
Internal energy at 298.15 K (Hartree): -364.670158
Enthalpy at 298.15 K (Hartree): -364.669213
Free energy at 298.15 K (Hartree): -364.707534
Heat capacity at 298.15 K (cal/mol K): 27.895
Atomization energy at 0 K (kcal/mol): -1767.2768145331
Atomization energy at 298.15 K (kcal/mol): -1779.0884164401
Atomization enthalpy at 298.15 K (kcal/mol): -1789.163700944
Atomization free energy at 298.15 K (kcal/mol): -1643.9217228221