Molecule SMILES: Cc1ncc(o1)CO
Rotational constants A, B, C (GHz): 4.78043, 1.38085, 1.14019
Dipole moment mu (Debye): 1.8862
Isotropic polarizability alpha (Bohr^3): 64.25
HOMO energy (Hartree): -0.2362
LUMO energy (Hartree): -0.0002
HOMO-LUMO gap (Hartree): 0.236
Electronic spatial extent r2 (Bohr^2): 1031.4326
Zero-point vibrational energy (Hartree): 0.118976
Internal energy at 0 K (Hartree): -399.83523
Internal energy at 298.15 K (Hartree): -399.827362
Enthalpy at 298.15 K (Hartree): -399.826418
Free energy at 298.15 K (Hartree): -399.868056
Heat capacity at 298.15 K (cal/mol K): 27.558
Atomization energy at 0 K (kcal/mol): -1497.5125779601
Atomization energy at 298.15 K (kcal/mol): -1505.906765853
Atomization enthalpy at 298.15 K (kcal/mol): -1514.20431736
Atomization free energy at 298.15 K (kcal/mol): -1397.4757206891