Molecule SMILES: ON=C1CC(O)C1O
Rotational constants A, B, C (GHz): 4.2511, 1.37129, 1.13282
Dipole moment mu (Debye): 2.1986
Isotropic polarizability alpha (Bohr^3): 61.51
HOMO energy (Hartree): -0.257
LUMO energy (Hartree): -0.0152
HOMO-LUMO gap (Hartree): 0.2418
Electronic spatial extent r2 (Bohr^2): 1011.8116
Zero-point vibrational energy (Hartree): 0.116971
Internal energy at 0 K (Hartree): -436.869157
Internal energy at 298.15 K (Hartree): -436.860931
Enthalpy at 298.15 K (Hartree): -436.859987
Free energy at 298.15 K (Hartree): -436.902113
Heat capacity at 298.15 K (cal/mol K): 30.097
Atomization energy at 0 K (kcal/mol): -1382.12622304
Atomization energy at 298.15 K (kcal/mol): -1390.295135202
Atomization enthalpy at 298.15 K (kcal/mol): -1398.592686709
Atomization free energy at 298.15 K (kcal/mol): -1281.914918267