Molecule SMILES: CCC1C(C)CC1C=O
Rotational constants A, B, C (GHz): 1.87205, 1.41861, 1.01525
Dipole moment mu (Debye): 2.8242
Isotropic polarizability alpha (Bohr^3): 85.78
HOMO energy (Hartree): -0.2456
LUMO energy (Hartree): -0.025
HOMO-LUMO gap (Hartree): 0.2205
Electronic spatial extent r2 (Bohr^2): 1316.1824
Zero-point vibrational energy (Hartree): 0.204079
Internal energy at 0 K (Hartree): -388.297519
Internal energy at 298.15 K (Hartree): -388.287298
Enthalpy at 298.15 K (Hartree): -388.286354
Free energy at 298.15 K (Hartree): -388.333275
Heat capacity at 298.15 K (cal/mol K): 37.394
Atomization energy at 0 K (kcal/mol): -2168.0071994781
Atomization energy at 298.15 K (kcal/mol): -2182.0351631731
Atomization enthalpy at 298.15 K (kcal/mol): -2195.076055211
Atomization free energy at 298.15 K (kcal/mol): -2014.4475895611