Molecule SMILES: CC(OC1CCC1)C=O
Rotational constants A, B, C (GHz): 4.4877, 0.78253, 0.69367
Dipole moment mu (Debye): 2.8202
Isotropic polarizability alpha (Bohr^3): 80.23
HOMO energy (Hartree): -0.2516
LUMO energy (Hartree): -0.0267
HOMO-LUMO gap (Hartree): 0.2249
Electronic spatial extent r2 (Bohr^2): 1632.0713
Zero-point vibrational energy (Hartree): 0.179903
Internal energy at 0 K (Hartree): -424.219303
Internal energy at 298.15 K (Hartree): -424.209442
Enthalpy at 298.15 K (Hartree): -424.208497
Free energy at 298.15 K (Hartree): -424.25537
Heat capacity at 298.15 K (cal/mol K): 35.304
Atomization energy at 0 K (kcal/mol): -1982.5927226851
Atomization energy at 298.15 K (kcal/mol): -1995.0688566231
Atomization enthalpy at 298.15 K (kcal/mol): -2006.923129142
Atomization free energy at 298.15 K (kcal/mol): -1842.3432061671