Molecule SMILES: O=C1OC2CC1C1CC21
Rotational constants A, B, C (GHz): 3.39638, 1.64506, 1.51388
Dipole moment mu (Debye): 4.3444
Isotropic polarizability alpha (Bohr^3): 69.98
HOMO energy (Hartree): -0.2539
LUMO energy (Hartree): 0.016
HOMO-LUMO gap (Hartree): 0.2698
Electronic spatial extent r2 (Bohr^2): 913.7106
Zero-point vibrational energy (Hartree): 0.139842
Internal energy at 0 K (Hartree): -421.857368
Internal energy at 298.15 K (Hartree): -421.851201
Enthalpy at 298.15 K (Hartree): -421.850257
Free energy at 298.15 K (Hartree): -421.887715
Heat capacity at 298.15 K (cal/mol K): 26.102
Atomization energy at 0 K (kcal/mol): -1756.1604925981
Atomization energy at 298.15 K (kcal/mol): -1767.400433806
Atomization enthalpy at 298.15 K (kcal/mol): -1776.883349814
Atomization free energy at 298.15 K (kcal/mol): -1639.063548144