Molecule SMILES: CC1C2C3CC(=O)C1C23
Rotational constants A, B, C (GHz): 2.36216, 1.91847, 1.46485
Dipole moment mu (Debye): 3.0198
Isotropic polarizability alpha (Bohr^3): 77.65
HOMO energy (Hartree): -0.2321
LUMO energy (Hartree): -0.0101
HOMO-LUMO gap (Hartree): 0.222
Electronic spatial extent r2 (Bohr^2): 974.5108
Zero-point vibrational energy (Hartree): 0.160611
Internal energy at 0 K (Hartree): -385.893651
Internal energy at 298.15 K (Hartree): -385.88618
Enthalpy at 298.15 K (Hartree): -385.885236
Free energy at 298.15 K (Hartree): -385.925386
Heat capacity at 298.15 K (cal/mol K): 30.057
Atomization energy at 0 K (kcal/mol): -1915.261634494
Atomization energy at 298.15 K (kcal/mol): -1927.4610369631
Atomization enthalpy at 298.15 K (kcal/mol): -1938.129944981
Atomization free energy at 298.15 K (kcal/mol): -1785.9207344321