Molecule SMILES: CCn1cc([nH]c1=O)O
Rotational constants A, B, C (GHz): 2.80269, 1.25275, 0.92694
Dipole moment mu (Debye): 3.1896
Isotropic polarizability alpha (Bohr^3): 71.3
HOMO energy (Hartree): -0.1861
LUMO energy (Hartree): 0.0431
HOMO-LUMO gap (Hartree): 0.2292
Electronic spatial extent r2 (Bohr^2): 1250.2778
Zero-point vibrational energy (Hartree): 0.13556
Internal energy at 0 K (Hartree): -455.199351
Internal energy at 298.15 K (Hartree): -455.190132
Enthalpy at 298.15 K (Hartree): -455.189188
Free energy at 298.15 K (Hartree): -455.233938
Heat capacity at 298.15 K (cal/mol K): 33.237
Atomization energy at 0 K (kcal/mol): -1673.206940343
Atomization energy at 298.15 K (kcal/mol): -1682.530469065
Atomization enthalpy at 298.15 K (kcal/mol): -1692.013385073
Atomization free energy at 298.15 K (kcal/mol): -1558.1544202111