Molecule SMILES: CC1(C=O)C2C3CC1C23
Rotational constants A, B, C (GHz): 3.45871, 1.40536, 1.25371
Dipole moment mu (Debye): 3.0692
Isotropic polarizability alpha (Bohr^3): 79.03
HOMO energy (Hartree): -0.2383
LUMO energy (Hartree): -0.0144
HOMO-LUMO gap (Hartree): 0.2239
Electronic spatial extent r2 (Bohr^2): 1051.4395
Zero-point vibrational energy (Hartree): 0.159046
Internal energy at 0 K (Hartree): -385.850566
Internal energy at 298.15 K (Hartree): -385.842702
Enthalpy at 298.15 K (Hartree): -385.841758
Free energy at 298.15 K (Hartree): -385.882799
Heat capacity at 298.15 K (cal/mol K): 30.99
Atomization energy at 0 K (kcal/mol): -1888.2254092291
Atomization energy at 298.15 K (kcal/mol): -1900.178200661
Atomization enthalpy at 298.15 K (kcal/mol): -1910.847108679
Atomization free energy at 298.15 K (kcal/mol): -1759.197008649