Molecule SMILES: C1CC1OCC(=O)C=O
Rotational constants A, B, C (GHz): 4.06082, 0.8594, 0.78394
Dipole moment mu (Debye): 1.0806
Isotropic polarizability alpha (Bohr^3): 70.04
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): -0.1011
HOMO-LUMO gap (Hartree): 0.1416
Electronic spatial extent r2 (Bohr^2): 1452.192
Zero-point vibrational energy (Hartree): 0.132416
Internal energy at 0 K (Hartree): -458.944098
Internal energy at 298.15 K (Hartree): -458.934795
Enthalpy at 298.15 K (Hartree): -458.933851
Free energy at 298.15 K (Hartree): -458.979649
Heat capacity at 298.15 K (cal/mol K): 32.426
Atomization energy at 0 K (kcal/mol): -1673.9084954051
Atomization energy at 298.15 K (kcal/mol): -1683.17994088
Atomization enthalpy at 298.15 K (kcal/mol): -1692.662856888
Atomization free energy at 298.15 K (kcal/mol): -1559.821084115