Molecule SMILES: CC1(CO)C2CC2C1=O
Rotational constants A, B, C (GHz): 2.59993, 1.49429, 1.24099
Dipole moment mu (Debye): 3.7876
Isotropic polarizability alpha (Bohr^3): 75.54
HOMO energy (Hartree): -0.2438
LUMO energy (Hartree): -0.0196
HOMO-LUMO gap (Hartree): 0.2242
Electronic spatial extent r2 (Bohr^2): 1082.1349
Zero-point vibrational energy (Hartree): 0.158535
Internal energy at 0 K (Hartree): -423.01666
Internal energy at 298.15 K (Hartree): -423.007955
Enthalpy at 298.15 K (Hartree): -423.007011
Free energy at 298.15 K (Hartree): -423.049596
Heat capacity at 298.15 K (cal/mol K): 33.402
Atomization energy at 0 K (kcal/mol): -1855.7750363121
Atomization energy at 298.15 K (kcal/mol): -1867.199465166
Atomization enthalpy at 298.15 K (kcal/mol): -1877.868373184
Atomization free energy at 298.15 K (kcal/mol): -1726.931750887