Molecule SMILES: O=CC1CC(=O)CCO1
Rotational constants A, B, C (GHz): 2.81636, 1.2329, 0.90383
Dipole moment mu (Debye): 3.0702
Isotropic polarizability alpha (Bohr^3): 69.49
HOMO energy (Hartree): -0.2489
LUMO energy (Hartree): -0.0403
HOMO-LUMO gap (Hartree): 0.2085
Electronic spatial extent r2 (Bohr^2): 1235.6653
Zero-point vibrational energy (Hartree): 0.134954
Internal energy at 0 K (Hartree): -458.993281
Internal energy at 298.15 K (Hartree): -458.984911
Enthalpy at 298.15 K (Hartree): -458.983967
Free energy at 298.15 K (Hartree): -459.027131
Heat capacity at 298.15 K (cal/mol K): 30.341
Atomization energy at 0 K (kcal/mol): -1704.7712705521
Atomization energy at 298.15 K (kcal/mol): -1714.628181924
Atomization enthalpy at 298.15 K (kcal/mol): -1724.111097932
Atomization free energy at 298.15 K (kcal/mol): -1589.616466453