Molecule SMILES: ON=C1CC(O)CC1O
Rotational constants A, B, C (GHz): 2.25172, 1.30108, 0.86967
Dipole moment mu (Debye): 2.6443
Isotropic polarizability alpha (Bohr^3): 71.34
HOMO energy (Hartree): -0.2511
LUMO energy (Hartree): -0.002
HOMO-LUMO gap (Hartree): 0.2491
Electronic spatial extent r2 (Bohr^2): 1291.0302
Zero-point vibrational energy (Hartree): 0.146344
Internal energy at 0 K (Hartree): -476.18648
Internal energy at 298.15 K (Hartree): -476.177263
Enthalpy at 298.15 K (Hartree): -476.176319
Free energy at 298.15 K (Hartree): -476.220629
Heat capacity at 298.15 K (cal/mol K): 34.429
Atomization energy at 0 K (kcal/mol): -1677.0585905851
Atomization energy at 298.15 K (kcal/mol): -1687.271927069
Atomization enthalpy at 298.15 K (kcal/mol): -1697.347839082
Atomization free energy at 298.15 K (kcal/mol): -1555.097823872