Molecule SMILES: CC1(C)CC1(C)OC=O
Rotational constants A, B, C (GHz): 2.88252, 1.09011, 0.92463
Dipole moment mu (Debye): 4.0723
Isotropic polarizability alpha (Bohr^3): 80.42
HOMO energy (Hartree): -0.2648
LUMO energy (Hartree): 0.0067
HOMO-LUMO gap (Hartree): 0.2715
Electronic spatial extent r2 (Bohr^2): 1348.2849
Zero-point vibrational energy (Hartree): 0.178757
Internal energy at 0 K (Hartree): -424.247152
Internal energy at 298.15 K (Hartree): -424.236783
Enthalpy at 298.15 K (Hartree): -424.235839
Free energy at 298.15 K (Hartree): -424.282072
Heat capacity at 298.15 K (cal/mol K): 37.994
Atomization energy at 0 K (kcal/mol): -2000.0682208261
Atomization energy at 298.15 K (kcal/mol): -2012.2255801921
Atomization enthalpy at 298.15 K (kcal/mol): -2024.08048022
Atomization free energy at 298.15 K (kcal/mol): -1859.0989514851