Molecule SMILES: CCOc1c(c[nH]n1)O
Rotational constants A, B, C (GHz): 3.23171, 1.10235, 0.8305
Dipole moment mu (Debye): 0.8434
Isotropic polarizability alpha (Bohr^3): 71.76
HOMO energy (Hartree): -0.1972
LUMO energy (Hartree): 0.0343
HOMO-LUMO gap (Hartree): 0.2315
Electronic spatial extent r2 (Bohr^2): 1356.9773
Zero-point vibrational energy (Hartree): 0.135868
Internal energy at 0 K (Hartree): -455.154182
Internal energy at 298.15 K (Hartree): -455.144985
Enthalpy at 298.15 K (Hartree): -455.144041
Free energy at 298.15 K (Hartree): -455.188699
Heat capacity at 298.15 K (cal/mol K): 32.851
Atomization energy at 0 K (kcal/mol): -1644.862986322
Atomization energy at 298.15 K (kcal/mol): -1654.200320242
Atomization enthalpy at 298.15 K (kcal/mol): -1663.68323625
Atomization free energy at 298.15 K (kcal/mol): -1529.76654056