Molecule SMILES: CC1C2CCC(C2)C1=O
Rotational constants A, B, C (GHz): 2.27879, 1.81097, 1.42825
Dipole moment mu (Debye): 2.9074
Isotropic polarizability alpha (Bohr^3): 80.8
HOMO energy (Hartree): -0.2282
LUMO energy (Hartree): -0.0065
HOMO-LUMO gap (Hartree): 0.2216
Electronic spatial extent r2 (Bohr^2): 1031.3622
Zero-point vibrational energy (Hartree): 0.185354
Internal energy at 0 K (Hartree): -387.140129
Internal energy at 298.15 K (Hartree): -387.132325
Enthalpy at 298.15 K (Hartree): -387.131381
Free energy at 298.15 K (Hartree): -387.172188
Heat capacity at 298.15 K (cal/mol K): 31.457
Atomization energy at 0 K (kcal/mol): -2069.5861778821
Atomization energy at 298.15 K (kcal/mol): -2083.3537253421
Atomization enthalpy at 298.15 K (kcal/mol): -2095.20862537
Atomization free energy at 298.15 K (kcal/mol): -1927.0776289641