Molecule SMILES: CC1=CC2CC1NC2=O
Rotational constants A, B, C (GHz): 3.02982, 1.42935, 1.39227
Dipole moment mu (Debye): 3.9195
Isotropic polarizability alpha (Bohr^3): 76.55
HOMO energy (Hartree): -0.2247
LUMO energy (Hartree): -0.0066
HOMO-LUMO gap (Hartree): 0.2181
Electronic spatial extent r2 (Bohr^2): 1027.8219
Zero-point vibrational energy (Hartree): 0.150193
Internal energy at 0 K (Hartree): -401.990163
Internal energy at 298.15 K (Hartree): -401.982812
Enthalpy at 298.15 K (Hartree): -401.981868
Free energy at 298.15 K (Hartree): -402.021722
Heat capacity at 298.15 K (cal/mol K): 29.592
Atomization energy at 0 K (kcal/mol): -1827.2196117581
Atomization energy at 298.15 K (kcal/mol): -1838.6051350541
Atomization enthalpy at 298.15 K (kcal/mol): -1848.681047067
Atomization free energy at 298.15 K (kcal/mol): -1704.1456440791