Molecule SMILES: CC1(CO)C2OCC12O
Rotational constants A, B, C (GHz): 2.51971, 1.36517, 1.1323
Dipole moment mu (Debye): 1.5544
Isotropic polarizability alpha (Bohr^3): 71.41
HOMO energy (Hartree): -0.2273
LUMO energy (Hartree): 0.0573
HOMO-LUMO gap (Hartree): 0.2846
Electronic spatial extent r2 (Bohr^2): 1146.7287
Zero-point vibrational energy (Hartree): 0.156826
Internal energy at 0 K (Hartree): -460.101233
Internal energy at 298.15 K (Hartree): -460.091822
Enthalpy at 298.15 K (Hartree): -460.090878
Free energy at 298.15 K (Hartree): -460.135128
Heat capacity at 298.15 K (cal/mol K): 35.28
Atomization energy at 0 K (kcal/mol): -1772.1695022061
Atomization energy at 298.15 K (kcal/mol): -1783.1502821971
Atomization enthalpy at 298.15 K (kcal/mol): -1793.819190215
Atomization free energy at 298.15 K (kcal/mol): -1643.6719742401