Molecule SMILES: CC(=O)C1(CC1)C1CO1
Rotational constants A, B, C (GHz): 2.69315, 1.35621, 1.04429
Dipole moment mu (Debye): 2.3146
Isotropic polarizability alpha (Bohr^3): 75.52
HOMO energy (Hartree): -0.2444
LUMO energy (Hartree): -0.0144
HOMO-LUMO gap (Hartree): 0.23
Electronic spatial extent r2 (Bohr^2): 1187.4635
Zero-point vibrational energy (Hartree): 0.157154
Internal energy at 0 K (Hartree): -423.011172
Internal energy at 298.15 K (Hartree): -423.001977
Enthalpy at 298.15 K (Hartree): -423.001033
Free energy at 298.15 K (Hartree): -423.045572
Heat capacity at 298.15 K (cal/mol K): 33.77
Atomization energy at 0 K (kcal/mol): -1852.3312669201
Atomization energy at 298.15 K (kcal/mol): -1863.448216364
Atomization enthalpy at 298.15 K (kcal/mol): -1874.117124382
Atomization free energy at 298.15 K (kcal/mol): -1724.4066546711