Molecule SMILES: CC1(O)C2CC1(C)C2O
Rotational constants A, B, C (GHz): 2.02234, 1.69295, 1.4867
Dipole moment mu (Debye): 2.8512
Isotropic polarizability alpha (Bohr^3): 78.92
HOMO energy (Hartree): -0.2357
LUMO energy (Hartree): 0.0625
HOMO-LUMO gap (Hartree): 0.2982
Electronic spatial extent r2 (Bohr^2): 1064.0239
Zero-point vibrational energy (Hartree): 0.181247
Internal energy at 0 K (Hartree): -424.184472
Internal energy at 298.15 K (Hartree): -424.175367
Enthalpy at 298.15 K (Hartree): -424.174423
Free energy at 298.15 K (Hartree): -424.217307
Heat capacity at 298.15 K (cal/mol K): 36.375
Atomization energy at 0 K (kcal/mol): -1960.7359567061
Atomization energy at 298.15 K (kcal/mol): -1973.6864874481
Atomization enthalpy at 298.15 K (kcal/mol): -1985.541387476
Atomization free energy at 298.15 K (kcal/mol): -1818.4583311001