Molecule SMILES: CCC1CC(C)(C)C1=O
Rotational constants A, B, C (GHz): 2.67273, 1.04161, 0.92774
Dipole moment mu (Debye): 2.5463
Isotropic polarizability alpha (Bohr^3): 86.7
HOMO energy (Hartree): -0.2292
LUMO energy (Hartree): -0.0138
HOMO-LUMO gap (Hartree): 0.2155
Electronic spatial extent r2 (Bohr^2): 1439.7861
Zero-point vibrational energy (Hartree): 0.203088
Internal energy at 0 K (Hartree): -388.318161
Internal energy at 298.15 K (Hartree): -388.307546
Enthalpy at 298.15 K (Hartree): -388.306601
Free energy at 298.15 K (Hartree): -388.353992
Heat capacity at 298.15 K (cal/mol K): 38.817
Atomization energy at 0 K (kcal/mol): -2180.960240256
Atomization energy at 298.15 K (kcal/mol): -2194.7409654051
Atomization enthalpy at 298.15 K (kcal/mol): -2207.781229934
Atomization free energy at 298.15 K (kcal/mol): -2027.4476935141