Molecule SMILES: CC1OCC(CO)=C1
Rotational constants A, B, C (GHz): 4.16541, 1.30969, 1.06172
Dipole moment mu (Debye): 2.3334
Isotropic polarizability alpha (Bohr^3): 71.21
HOMO energy (Hartree): -0.2254
LUMO energy (Hartree): 0.0249
HOMO-LUMO gap (Hartree): 0.2502
Electronic spatial extent r2 (Bohr^2): 1125.4004
Zero-point vibrational energy (Hartree): 0.152739
Internal energy at 0 K (Hartree): -384.94041
Internal energy at 298.15 K (Hartree): -384.931827
Enthalpy at 298.15 K (Hartree): -384.930883
Free energy at 298.15 K (Hartree): -384.973842
Heat capacity at 298.15 K (cal/mol K): 30.692
Atomization energy at 0 K (kcal/mol): -1711.77552601
Atomization energy at 298.15 K (kcal/mol): -1722.387330709
Atomization enthalpy at 298.15 K (kcal/mol): -1732.463870231
Atomization free energy at 298.15 K (kcal/mol): -1592.370603454