Molecule SMILES: CC1COC(=O)CC=C1
Rotational constants A, B, C (GHz): 2.52555, 1.47193, 1.14637
Dipole moment mu (Debye): 4.1885
Isotropic polarizability alpha (Bohr^3): 77.31
HOMO energy (Hartree): -0.2501
LUMO energy (Hartree): 0.0034
HOMO-LUMO gap (Hartree): 0.2535
Electronic spatial extent r2 (Bohr^2): 1130.9269
Zero-point vibrational energy (Hartree): 0.16032
Internal energy at 0 K (Hartree): -423.06972
Internal energy at 298.15 K (Hartree): -423.061398
Enthalpy at 298.15 K (Hartree): -423.060454
Free energy at 298.15 K (Hartree): -423.102707
Heat capacity at 298.15 K (cal/mol K): 31.815
Atomization energy at 0 K (kcal/mol): -1889.0706638521
Atomization energy at 298.15 K (kcal/mol): -1900.735428653
Atomization enthalpy at 298.15 K (kcal/mol): -1911.404336671
Atomization free energy at 298.15 K (kcal/mol): -1760.259381386