Molecule SMILES: NC(=O)C1(O)CC=CC1
Rotational constants A, B, C (GHz): 3.01266, 1.31835, 1.19186
Dipole moment mu (Debye): 2.9394
Isotropic polarizability alpha (Bohr^3): 72.75
HOMO energy (Hartree): -0.239
LUMO energy (Hartree): 0.0162
HOMO-LUMO gap (Hartree): 0.2552
Electronic spatial extent r2 (Bohr^2): 1098.3215
Zero-point vibrational energy (Hartree): 0.147427
Internal energy at 0 K (Hartree): -439.134202
Internal energy at 298.15 K (Hartree): -439.125352
Enthalpy at 298.15 K (Hartree): -439.124407
Free energy at 298.15 K (Hartree): -439.168263
Heat capacity at 298.15 K (cal/mol K): 33.698
Atomization energy at 0 K (kcal/mol): -1780.929527846
Atomization energy at 298.15 K (kcal/mol): -1791.3737876421
Atomization enthalpy at 298.15 K (kcal/mol): -1801.449072146
Atomization free energy at 298.15 K (kcal/mol): -1659.169564013