Molecule SMILES: OC1CC1COC=O
Rotational constants A, B, C (GHz): 6.50532, 0.88585, 0.83704
Dipole moment mu (Debye): 4.5635
Isotropic polarizability alpha (Bohr^3): 63.2
HOMO energy (Hartree): -0.272
LUMO energy (Hartree): 0.0131
HOMO-LUMO gap (Hartree): 0.2851
Electronic spatial extent r2 (Bohr^2): 1318.6085
Zero-point vibrational energy (Hartree): 0.12895
Internal energy at 0 K (Hartree): -420.872854
Internal energy at 298.15 K (Hartree): -420.864397
Enthalpy at 298.15 K (Hartree): -420.863453
Free energy at 298.15 K (Hartree): -420.90718
Heat capacity at 298.15 K (cal/mol K): 29.398
Atomization energy at 0 K (kcal/mol): -1533.0502951571
Atomization energy at 298.15 K (kcal/mol): -1541.9634329931
Atomization enthalpy at 298.15 K (kcal/mol): -1550.853980505
Atomization free energy at 298.15 K (kcal/mol): -1427.321303747