Molecule SMILES: NC(=O)C1=CCC(O)C1
Rotational constants A, B, C (GHz): 3.39066, 1.05403, 0.88365
Dipole moment mu (Debye): 3.5026
Isotropic polarizability alpha (Bohr^3): 75.76
HOMO energy (Hartree): -0.2408
LUMO energy (Hartree): -0.0225
HOMO-LUMO gap (Hartree): 0.2183
Electronic spatial extent r2 (Bohr^2): 1311.8951
Zero-point vibrational energy (Hartree): 0.147851
Internal energy at 0 K (Hartree): -439.132428
Internal energy at 298.15 K (Hartree): -439.123472
Enthalpy at 298.15 K (Hartree): -439.122528
Free energy at 298.15 K (Hartree): -439.166508
Heat capacity at 298.15 K (cal/mol K): 33.412
Atomization energy at 0 K (kcal/mol): -1779.81632688
Atomization energy at 298.15 K (kcal/mol): -1790.1940707221
Atomization enthalpy at 298.15 K (kcal/mol): -1800.269982735
Atomization free energy at 298.15 K (kcal/mol): -1658.068285718