Molecule SMILES: ON=C1C(O)CCC1O
Rotational constants A, B, C (GHz): 2.08623, 1.66997, 1.03543
Dipole moment mu (Debye): 1.9368
Isotropic polarizability alpha (Bohr^3): 70.45
HOMO energy (Hartree): -0.2562
LUMO energy (Hartree): -0.0145
HOMO-LUMO gap (Hartree): 0.2417
Electronic spatial extent r2 (Bohr^2): 1147.8664
Zero-point vibrational energy (Hartree): 0.147157
Internal energy at 0 K (Hartree): -476.186564
Internal energy at 298.15 K (Hartree): -476.177626
Enthalpy at 298.15 K (Hartree): -476.176681
Free energy at 298.15 K (Hartree): -476.220089
Heat capacity at 298.15 K (cal/mol K): 33.85
Atomization energy at 0 K (kcal/mol): -1677.111301341
Atomization energy at 298.15 K (kcal/mol): -1687.499712836
Atomization enthalpy at 298.15 K (kcal/mol): -1697.57499734
Atomization free energy at 298.15 K (kcal/mol): -1554.758969012