Molecule SMILES: CC1(C)C2(O)CCC12O
Rotational constants A, B, C (GHz): 1.83759, 1.60491, 1.58468
Dipole moment mu (Debye): 2.3756
Isotropic polarizability alpha (Bohr^3): 78.81
HOMO energy (Hartree): -0.2168
LUMO energy (Hartree): 0.0595
HOMO-LUMO gap (Hartree): 0.2763
Electronic spatial extent r2 (Bohr^2): 1084.0088
Zero-point vibrational energy (Hartree): 0.179413
Internal energy at 0 K (Hartree): -424.193901
Internal energy at 298.15 K (Hartree): -424.183729
Enthalpy at 298.15 K (Hartree): -424.182785
Free energy at 298.15 K (Hartree): -424.228235
Heat capacity at 298.15 K (cal/mol K): 38.33
Atomization energy at 0 K (kcal/mol): -1966.6527390671
Atomization energy at 298.15 K (kcal/mol): -1978.9337177061
Atomization enthalpy at 298.15 K (kcal/mol): -1990.7886177341
Atomization free energy at 298.15 K (kcal/mol): -1825.315749452