Molecule SMILES: CCC12CC1C(CO)C2
Rotational constants A, B, C (GHz): 3.84501, 0.86217, 0.79118
Dipole moment mu (Debye): 1.1118
Isotropic polarizability alpha (Bohr^3): 86.39
HOMO energy (Hartree): -0.2422
LUMO energy (Hartree): 0.0791
HOMO-LUMO gap (Hartree): 0.3213
Electronic spatial extent r2 (Bohr^2): 1552.001
Zero-point vibrational energy (Hartree): 0.20522
Internal energy at 0 K (Hartree): -388.262607
Internal energy at 298.15 K (Hartree): -388.252797
Enthalpy at 298.15 K (Hartree): -388.251853
Free energy at 298.15 K (Hartree): -388.297397
Heat capacity at 298.15 K (cal/mol K): 36.955
Atomization energy at 0 K (kcal/mol): -2146.0996052701
Atomization energy at 298.15 K (kcal/mol): -2160.3854751641
Atomization enthalpy at 298.15 K (kcal/mol): -2173.426367202
Atomization free energy at 298.15 K (kcal/mol): -1991.9338216591