Molecule SMILES: CC1OC1CC=O
Rotational constants A, B, C (GHz): 7.34964, 1.32173, 1.23098
Dipole moment mu (Debye): 3.1647
Isotropic polarizability alpha (Bohr^3): 58.59
HOMO energy (Hartree): -0.251
LUMO energy (Hartree): -0.0259
HOMO-LUMO gap (Hartree): 0.2251
Electronic spatial extent r2 (Bohr^2): 957.0895
Zero-point vibrational energy (Hartree): 0.122543
Internal energy at 0 K (Hartree): -345.644179
Internal energy at 298.15 K (Hartree): -345.636418
Enthalpy at 298.15 K (Hartree): -345.635474
Free energy at 298.15 K (Hartree): -345.67703
Heat capacity at 298.15 K (cal/mol K): 26.425
Atomization energy at 0 K (kcal/mol): -1430.0785782931
Atomization energy at 298.15 K (kcal/mol): -1438.539909649
Atomization enthalpy at 298.15 K (kcal/mol): -1446.838088665
Atomization free energy at 298.15 K (kcal/mol): -1332.807153185