Molecule SMILES: OC1CC1COCC=O
Rotational constants A, B, C (GHz): 5.50166, 0.5699, 0.54604
Dipole moment mu (Debye): 3.7243
Isotropic polarizability alpha (Bohr^3): 73.86
HOMO energy (Hartree): -0.2536
LUMO energy (Hartree): -0.0245
HOMO-LUMO gap (Hartree): 0.229
Electronic spatial extent r2 (Bohr^2): 1967.9711
Zero-point vibrational energy (Hartree): 0.155634
Internal energy at 0 K (Hartree): -460.131697
Internal energy at 298.15 K (Hartree): -460.12152
Enthalpy at 298.15 K (Hartree): -460.120576
Free energy at 298.15 K (Hartree): -460.168812
Heat capacity at 298.15 K (cal/mol K): 34.89
Atomization energy at 0 K (kcal/mol): -1791.2859363821
Atomization energy at 298.15 K (kcal/mol): -1801.786044479
Atomization enthalpy at 298.15 K (kcal/mol): -1812.454952497
Atomization free energy at 298.15 K (kcal/mol): -1664.8089873961