Molecule SMILES: CC1CCC(C)(C)C1=O
Rotational constants A, B, C (GHz): 2.34851, 1.42933, 1.14489
Dipole moment mu (Debye): 2.5171
Isotropic polarizability alpha (Bohr^3): 85.07
HOMO energy (Hartree): -0.2312
LUMO energy (Hartree): -0.0122
HOMO-LUMO gap (Hartree): 0.219
Electronic spatial extent r2 (Bohr^2): 1223.04
Zero-point vibrational energy (Hartree): 0.204703
Internal energy at 0 K (Hartree): -388.344277
Internal energy at 298.15 K (Hartree): -388.334379
Enthalpy at 298.15 K (Hartree): -388.333435
Free energy at 298.15 K (Hartree): -388.378599
Heat capacity at 298.15 K (cal/mol K): 37.761
Atomization energy at 0 K (kcal/mol): -2197.3482653
Atomization energy at 298.15 K (kcal/mol): -2211.5789144021
Atomization enthalpy at 298.15 K (kcal/mol): -2224.61980644
Atomization free energy at 298.15 K (kcal/mol): -2042.8888074771