Molecule SMILES: CCC1C2CC2(C)C1=O
Rotational constants A, B, C (GHz): 3.006, 1.21791, 0.96884
Dipole moment mu (Debye): 2.9711
Isotropic polarizability alpha (Bohr^3): 83.73
HOMO energy (Hartree): -0.231
LUMO energy (Hartree): -0.0066
HOMO-LUMO gap (Hartree): 0.2244
Electronic spatial extent r2 (Bohr^2): 1302.7931
Zero-point vibrational energy (Hartree): 0.18114
Internal energy at 0 K (Hartree): -387.095813
Internal energy at 298.15 K (Hartree): -387.086253
Enthalpy at 298.15 K (Hartree): -387.085309
Free energy at 298.15 K (Hartree): -387.130253
Heat capacity at 298.15 K (cal/mol K): 35.409
Atomization energy at 0 K (kcal/mol): -2041.7774890381
Atomization energy at 298.15 K (kcal/mol): -2054.4431306941
Atomization enthalpy at 298.15 K (kcal/mol): -2066.298030722
Atomization free energy at 298.15 K (kcal/mol): -1900.7630390491