Molecule SMILES: Cn1cc([nH]c1=O)CO
Rotational constants A, B, C (GHz): 3.56937, 1.06155, 0.85847
Dipole moment mu (Debye): 3.7754
Isotropic polarizability alpha (Bohr^3): 73.29
HOMO energy (Hartree): -0.1941
LUMO energy (Hartree): 0.0225
HOMO-LUMO gap (Hartree): 0.2166
Electronic spatial extent r2 (Bohr^2): 1323.4509
Zero-point vibrational energy (Hartree): 0.13654
Internal energy at 0 K (Hartree): -455.199595
Internal energy at 298.15 K (Hartree): -455.190507
Enthalpy at 298.15 K (Hartree): -455.189563
Free energy at 298.15 K (Hartree): -455.233881
Heat capacity at 298.15 K (cal/mol K): 32.558
Atomization energy at 0 K (kcal/mol): -1673.360052539
Atomization energy at 298.15 K (kcal/mol): -1682.7657849401
Atomization enthalpy at 298.15 K (kcal/mol): -1692.248700948
Atomization free energy at 298.15 K (kcal/mol): -1558.118652198