Molecule SMILES: CC1(C)CC(=O)C1CO
Rotational constants A, B, C (GHz): 2.28147, 1.30181, 1.03843
Dipole moment mu (Debye): 3.5208
Isotropic polarizability alpha (Bohr^3): 78.78
HOMO energy (Hartree): -0.2467
LUMO energy (Hartree): -0.0266
HOMO-LUMO gap (Hartree): 0.2201
Electronic spatial extent r2 (Bohr^2): 1258.5696
Zero-point vibrational energy (Hartree): 0.180256
Internal energy at 0 K (Hartree): -424.239402
Internal energy at 298.15 K (Hartree): -424.229607
Enthalpy at 298.15 K (Hartree): -424.228663
Free energy at 298.15 K (Hartree): -424.273833
Heat capacity at 298.15 K (cal/mol K): 36.935
Atomization energy at 0 K (kcal/mol): -1995.2050260761
Atomization energy at 298.15 K (kcal/mol): -2007.7225756081
Atomization enthalpy at 298.15 K (kcal/mol): -2019.577475636
Atomization free energy at 298.15 K (kcal/mol): -1853.9289048341