Molecule SMILES: CC1=CC2CC1N2C=O
Rotational constants A, B, C (GHz): 3.89146, 1.13885, 1.08499
Dipole moment mu (Debye): 4.4544
Isotropic polarizability alpha (Bohr^3): 79.59
HOMO energy (Hartree): -0.2305
LUMO energy (Hartree): -0.0017
HOMO-LUMO gap (Hartree): 0.2288
Electronic spatial extent r2 (Bohr^2): 1179.4003
Zero-point vibrational energy (Hartree): 0.147775
Internal energy at 0 K (Hartree): -401.926614
Internal energy at 298.15 K (Hartree): -401.918662
Enthalpy at 298.15 K (Hartree): -401.917718
Free energy at 298.15 K (Hartree): -401.959235
Heat capacity at 298.15 K (cal/mol K): 30.341
Atomization energy at 0 K (kcal/mol): -1787.342042317
Atomization energy at 298.15 K (kcal/mol): -1798.3504327041
Atomization enthalpy at 298.15 K (kcal/mol): -1808.426344717
Atomization free energy at 298.15 K (kcal/mol): -1664.9344891961