Molecule SMILES: CC1=CC2(CC1N2)C=O
Rotational constants A, B, C (GHz): 3.96143, 1.15269, 1.06563
Dipole moment mu (Debye): 2.5134
Isotropic polarizability alpha (Bohr^3): 78.51
HOMO energy (Hartree): -0.237
LUMO energy (Hartree): -0.0329
HOMO-LUMO gap (Hartree): 0.2041
Electronic spatial extent r2 (Bohr^2): 1177.6107
Zero-point vibrational energy (Hartree): 0.14719
Internal energy at 0 K (Hartree): -401.905266
Internal energy at 298.15 K (Hartree): -401.897054
Enthalpy at 298.15 K (Hartree): -401.89611
Free energy at 298.15 K (Hartree): -401.938378
Heat capacity at 298.15 K (cal/mol K): 31.023
Atomization energy at 0 K (kcal/mol): -1773.945980185
Atomization energy at 298.15 K (kcal/mol): -1784.7912182321
Atomization enthalpy at 298.15 K (kcal/mol): -1794.867130245
Atomization free energy at 298.15 K (kcal/mol): -1651.8465339831