Molecule SMILES: CC1C=CC2C1N2C=O
Rotational constants A, B, C (GHz): 3.26702, 1.2793, 1.20164
Dipole moment mu (Debye): 3.7279
Isotropic polarizability alpha (Bohr^3): 77.72
HOMO energy (Hartree): -0.2471
LUMO energy (Hartree): -0.008
HOMO-LUMO gap (Hartree): 0.239
Electronic spatial extent r2 (Bohr^2): 1109.5082
Zero-point vibrational energy (Hartree): 0.147865
Internal energy at 0 K (Hartree): -401.952698
Internal energy at 298.15 K (Hartree): -401.944636
Enthalpy at 298.15 K (Hartree): -401.943692
Free energy at 298.15 K (Hartree): -401.985428
Heat capacity at 298.15 K (cal/mol K): 30.484
Atomization energy at 0 K (kcal/mol): -1803.7099870731
Atomization energy at 298.15 K (kcal/mol): -1814.6493514701
Atomization enthalpy at 298.15 K (kcal/mol): -1824.725263483
Atomization free energy at 298.15 K (kcal/mol): -1681.3708324331