Molecule SMILES: CC(C=O)C1(C)CC1C
Rotational constants A, B, C (GHz): 1.82325, 1.46804, 1.10242
Dipole moment mu (Debye): 2.3936
Isotropic polarizability alpha (Bohr^3): 86.05
HOMO energy (Hartree): -0.2408
LUMO energy (Hartree): -0.0228
HOMO-LUMO gap (Hartree): 0.218
Electronic spatial extent r2 (Bohr^2): 1275.1035
Zero-point vibrational energy (Hartree): 0.202512
Internal energy at 0 K (Hartree): -388.296428
Internal energy at 298.15 K (Hartree): -388.285606
Enthalpy at 298.15 K (Hartree): -388.284662
Free energy at 298.15 K (Hartree): -388.332689
Heat capacity at 298.15 K (cal/mol K): 39.474
Atomization energy at 0 K (kcal/mol): -2167.322587159
Atomization energy at 298.15 K (kcal/mol): -2180.973417945
Atomization enthalpy at 298.15 K (kcal/mol): -2194.014309983
Atomization free energy at 298.15 K (kcal/mol): -2014.079869287