Molecule SMILES: c1[nH]c(c(n1)CCO)O
Rotational constants A, B, C (GHz): 3.142, 1.30312, 0.95318
Dipole moment mu (Debye): 1.6526
Isotropic polarizability alpha (Bohr^3): 70.82
HOMO energy (Hartree): -0.1853
LUMO energy (Hartree): 0.0503
HOMO-LUMO gap (Hartree): 0.2355
Electronic spatial extent r2 (Bohr^2): 1187.1109
Zero-point vibrational energy (Hartree): 0.137949
Internal energy at 0 K (Hartree): -455.183126
Internal energy at 298.15 K (Hartree): -455.175013
Enthalpy at 298.15 K (Hartree): -455.174069
Free energy at 298.15 K (Hartree): -455.216103
Heat capacity at 298.15 K (cal/mol K): 30.988
Atomization energy at 0 K (kcal/mol): -1663.0256068181
Atomization energy at 298.15 K (kcal/mol): -1673.043160494
Atomization enthalpy at 298.15 K (kcal/mol): -1682.526076502
Atomization free energy at 298.15 K (kcal/mol): -1546.9627971961