Molecule SMILES: C1C=C(COCO1)CO
Rotational constants A, B, C (GHz): 3.12099, 1.11025, 0.86013
Dipole moment mu (Debye): 0.7539
Isotropic polarizability alpha (Bohr^3): 74.0
HOMO energy (Hartree): -0.2463
LUMO energy (Hartree): 0.0071
HOMO-LUMO gap (Hartree): 0.2534
Electronic spatial extent r2 (Bohr^2): 1327.1988
Zero-point vibrational energy (Hartree): 0.15993
Internal energy at 0 K (Hartree): -460.144139
Internal energy at 298.15 K (Hartree): -460.135464
Enthalpy at 298.15 K (Hartree): -460.13452
Free energy at 298.15 K (Hartree): -460.178211
Heat capacity at 298.15 K (cal/mol K): 32.135
Atomization energy at 0 K (kcal/mol): -1799.0934033601
Atomization energy at 298.15 K (kcal/mol): -1810.5360299751
Atomization enthalpy at 298.15 K (kcal/mol): -1821.2049379931
Atomization free energy at 298.15 K (kcal/mol): -1670.706944487