Molecule SMILES: COc1ncc(o1)CO
Rotational constants A, B, C (GHz): 4.7646, 0.92336, 0.81246
Dipole moment mu (Debye): 1.6092
Isotropic polarizability alpha (Bohr^3): 68.79
HOMO energy (Hartree): -0.2226
LUMO energy (Hartree): 0.0133
HOMO-LUMO gap (Hartree): 0.2359
Electronic spatial extent r2 (Bohr^2): 1390.3979
Zero-point vibrational energy (Hartree): 0.124286
Internal energy at 0 K (Hartree): -475.042617
Internal energy at 298.15 K (Hartree): -475.033853
Enthalpy at 298.15 K (Hartree): -475.032909
Free energy at 298.15 K (Hartree): -475.07682
Heat capacity at 298.15 K (cal/mol K): 30.596
Atomization energy at 0 K (kcal/mol): -1587.1258832321
Atomization energy at 298.15 K (kcal/mol): -1595.8463758051
Atomization enthalpy at 298.15 K (kcal/mol): -1604.736295808
Atomization free energy at 298.15 K (kcal/mol): -1478.5699637771