Molecule SMILES: CC1C(CO)C1(C)C
Rotational constants A, B, C (GHz): 2.70569, 1.40961, 1.24285
Dipole moment mu (Debye): 1.7849
Isotropic polarizability alpha (Bohr^3): 78.56
HOMO energy (Hartree): -0.2511
LUMO energy (Hartree): 0.068
HOMO-LUMO gap (Hartree): 0.3191
Electronic spatial extent r2 (Bohr^2): 1137.0534
Zero-point vibrational energy (Hartree): 0.198258
Internal energy at 0 K (Hartree): -350.195997
Internal energy at 298.15 K (Hartree): -350.185967
Enthalpy at 298.15 K (Hartree): -350.185023
Free energy at 298.15 K (Hartree): -350.230187
Heat capacity at 298.15 K (cal/mol K): 36.991
Atomization energy at 0 K (kcal/mol): -2008.149281728
Atomization energy at 298.15 K (kcal/mol): -2021.4079193891
Atomization enthalpy at 298.15 K (kcal/mol): -2033.856442931
Atomization free energy at 298.15 K (kcal/mol): -1862.734111122