Molecule SMILES: CC(=O)C1OCC1C=O
Rotational constants A, B, C (GHz): 2.05373, 1.74055, 1.18088
Dipole moment mu (Debye): 3.6251
Isotropic polarizability alpha (Bohr^3): 68.99
HOMO energy (Hartree): -0.2393
LUMO energy (Hartree): -0.0416
HOMO-LUMO gap (Hartree): 0.1976
Electronic spatial extent r2 (Bohr^2): 1084.2969
Zero-point vibrational energy (Hartree): 0.132603
Internal energy at 0 K (Hartree): -458.96025
Internal energy at 298.15 K (Hartree): -458.950887
Enthalpy at 298.15 K (Hartree): -458.949943
Free energy at 298.15 K (Hartree): -458.995556
Heat capacity at 298.15 K (cal/mol K): 32.005
Atomization energy at 0 K (kcal/mol): -1684.0440207731
Atomization energy at 298.15 K (kcal/mol): -1693.2778157081
Atomization enthalpy at 298.15 K (kcal/mol): -1702.7607317161
Atomization free energy at 298.15 K (kcal/mol): -1569.802869778