Molecule SMILES: CC1CC1C(=O)CC=O
Rotational constants A, B, C (GHz): 3.04081, 0.89808, 0.84674
Dipole moment mu (Debye): 2.9499
Isotropic polarizability alpha (Bohr^3): 78.94
HOMO energy (Hartree): -0.2453
LUMO energy (Hartree): -0.0371
HOMO-LUMO gap (Hartree): 0.2082
Electronic spatial extent r2 (Bohr^2): 1448.6779
Zero-point vibrational energy (Hartree): 0.156444
Internal energy at 0 K (Hartree): -423.046403
Internal energy at 298.15 K (Hartree): -423.036656
Enthalpy at 298.15 K (Hartree): -423.035712
Free energy at 298.15 K (Hartree): -423.082841
Heat capacity at 298.15 K (cal/mol K): 34.43
Atomization energy at 0 K (kcal/mol): -1874.4390364991
Atomization energy at 298.15 K (kcal/mol): -1885.2096009751
Atomization enthalpy at 298.15 K (kcal/mol): -1895.878508993
Atomization free energy at 298.15 K (kcal/mol): -1747.793287592