Molecule SMILES: CC(C)(c1ccno1)O
Rotational constants A, B, C (GHz): 3.2087, 1.24152, 1.11105
Dipole moment mu (Debye): 3.0336
Isotropic polarizability alpha (Bohr^3): 74.05
HOMO energy (Hartree): -0.2504
LUMO energy (Hartree): -0.0058
HOMO-LUMO gap (Hartree): 0.2447
Electronic spatial extent r2 (Bohr^2): 1154.6155
Zero-point vibrational energy (Hartree): 0.145923
Internal energy at 0 K (Hartree): -439.087181
Internal energy at 298.15 K (Hartree): -439.078168
Enthalpy at 298.15 K (Hartree): -439.077224
Free energy at 298.15 K (Hartree): -439.120955
Heat capacity at 298.15 K (cal/mol K): 33.583
Atomization energy at 0 K (kcal/mol): -1751.4234271571
Atomization energy at 298.15 K (kcal/mol): -1761.765402986
Atomization enthalpy at 298.15 K (kcal/mol): -1771.841314999
Atomization free energy at 298.15 K (kcal/mol): -1629.483368241