Molecule SMILES: CC1CC2(CO)OC12
Rotational constants A, B, C (GHz): 5.14304, 1.28854, 1.22095
Dipole moment mu (Debye): 1.8475
Isotropic polarizability alpha (Bohr^3): 67.89
HOMO energy (Hartree): -0.2556
LUMO energy (Hartree): 0.0716
HOMO-LUMO gap (Hartree): 0.3272
Electronic spatial extent r2 (Bohr^2): 1049.3327
Zero-point vibrational energy (Hartree): 0.152766
Internal energy at 0 K (Hartree): -384.902177
Internal energy at 298.15 K (Hartree): -384.894005
Enthalpy at 298.15 K (Hartree): -384.893061
Free energy at 298.15 K (Hartree): -384.93482
Heat capacity at 298.15 K (cal/mol K): 30.446
Atomization energy at 0 K (kcal/mol): -1687.7839744131
Atomization energy at 298.15 K (kcal/mol): -1698.6536853111
Atomization enthalpy at 298.15 K (kcal/mol): -1708.730224833
Atomization free energy at 298.15 K (kcal/mol): -1567.8839472561