Molecule SMILES: CC(O)C1C=CCC1C
Rotational constants A, B, C (GHz): 2.2103, 1.46801, 0.97813
Dipole moment mu (Debye): 1.3046
Isotropic polarizability alpha (Bohr^3): 86.87
HOMO energy (Hartree): -0.2337
LUMO energy (Hartree): 0.023
HOMO-LUMO gap (Hartree): 0.2567
Electronic spatial extent r2 (Bohr^2): 1286.4345
Zero-point vibrational energy (Hartree): 0.205425
Internal energy at 0 K (Hartree): -388.305409
Internal energy at 298.15 K (Hartree): -388.295706
Enthalpy at 298.15 K (Hartree): -388.294762
Free energy at 298.15 K (Hartree): -388.339613
Heat capacity at 298.15 K (cal/mol K): 37.419
Atomization energy at 0 K (kcal/mol): -2172.958245488
Atomization energy at 298.15 K (kcal/mol): -2187.311258845
Atomization enthalpy at 298.15 K (kcal/mol): -2200.352150883
Atomization free energy at 298.15 K (kcal/mol): -2018.424741603