Molecule SMILES: O=CCC1OC1CC=O
Rotational constants A, B, C (GHz): 5.59968, 0.6106, 0.59349
Dipole moment mu (Debye): 0.9624
Isotropic polarizability alpha (Bohr^3): 71.7
HOMO energy (Hartree): -0.2585
LUMO energy (Hartree): -0.0366
HOMO-LUMO gap (Hartree): 0.2219
Electronic spatial extent r2 (Bohr^2): 1796.1136
Zero-point vibrational energy (Hartree): 0.131908
Internal energy at 0 K (Hartree): -458.952687
Internal energy at 298.15 K (Hartree): -458.943002
Enthalpy at 298.15 K (Hartree): -458.942058
Free energy at 298.15 K (Hartree): -458.98966
Heat capacity at 298.15 K (cal/mol K): 32.396
Atomization energy at 0 K (kcal/mol): -1679.2981702061
Atomization energy at 298.15 K (kcal/mol): -1688.329907243
Atomization enthalpy at 298.15 K (kcal/mol): -1697.812823251
Atomization free energy at 298.15 K (kcal/mol): -1566.103076714