Molecule SMILES: C1C2C=C3CN4C1C2C34
Rotational constants A, B, C (GHz): 3.00581, 2.26692, 1.97453
Dipole moment mu (Debye): 1.1201
Isotropic polarizability alpha (Bohr^3): 80.13
HOMO energy (Hartree): -0.1948
LUMO energy (Hartree): -0.0144
HOMO-LUMO gap (Hartree): 0.1803
Electronic spatial extent r2 (Bohr^2): 798.9245
Zero-point vibrational energy (Hartree): 0.151115
Internal energy at 0 K (Hartree): -364.697118
Internal energy at 298.15 K (Hartree): -364.691354
Enthalpy at 298.15 K (Hartree): -364.69041
Free energy at 298.15 K (Hartree): -364.726716
Heat capacity at 298.15 K (cal/mol K): 25.675
Atomization energy at 0 K (kcal/mol): -1780.007089616
Atomization energy at 298.15 K (kcal/mol): -1792.3890972041
Atomization enthalpy at 298.15 K (kcal/mol): -1802.465009217
Atomization free energy at 298.15 K (kcal/mol): -1655.9586004601