Molecule SMILES: CC12C3C1C1C=CC3N21
Rotational constants A, B, C (GHz): 4.17916, 1.63916, 1.51825
Dipole moment mu (Debye): 1.6998
Isotropic polarizability alpha (Bohr^3): 78.84
HOMO energy (Hartree): -0.2125
LUMO energy (Hartree): 0.0087
HOMO-LUMO gap (Hartree): 0.2212
Electronic spatial extent r2 (Bohr^2): 924.1626
Zero-point vibrational energy (Hartree): 0.149812
Internal energy at 0 K (Hartree): -364.74917
Internal energy at 298.15 K (Hartree): -364.742575
Enthalpy at 298.15 K (Hartree): -364.741631
Free energy at 298.15 K (Hartree): -364.779677
Heat capacity at 298.15 K (cal/mol K): 27.711
Atomization energy at 0 K (kcal/mol): -1812.6701880841
Atomization energy at 298.15 K (kcal/mol): -1824.5307356931
Atomization enthalpy at 298.15 K (kcal/mol): -1834.606647706
Atomization free energy at 298.15 K (kcal/mol): -1689.1921046091