Molecule SMILES: CC1(O)CC2(CO)CC12
Rotational constants A, B, C (GHz): 3.35904, 1.03472, 0.96295
Dipole moment mu (Debye): 2.2549
Isotropic polarizability alpha (Bohr^3): 78.96
HOMO energy (Hartree): -0.2434
LUMO energy (Hartree): 0.069
HOMO-LUMO gap (Hartree): 0.3124
Electronic spatial extent r2 (Bohr^2): 1320.1203
Zero-point vibrational energy (Hartree): 0.180545
Internal energy at 0 K (Hartree): -424.193266
Internal energy at 298.15 K (Hartree): -424.183643
Enthalpy at 298.15 K (Hartree): -424.182699
Free energy at 298.15 K (Hartree): -424.227374
Heat capacity at 298.15 K (cal/mol K): 36.954
Atomization energy at 0 K (kcal/mol): -1966.2542708521
Atomization energy at 298.15 K (kcal/mol): -1978.8797519321
Atomization enthalpy at 298.15 K (kcal/mol): -1990.73465196
Atomization free energy at 298.15 K (kcal/mol): -1824.775464203