Molecule SMILES: CC1COC2C(C=O)C12
Rotational constants A, B, C (GHz): 2.30171, 1.43406, 1.16778
Dipole moment mu (Debye): 3.7422
Isotropic polarizability alpha (Bohr^3): 76.16
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): -0.0203
HOMO-LUMO gap (Hartree): 0.2178
Electronic spatial extent r2 (Bohr^2): 1137.171
Zero-point vibrational energy (Hartree): 0.159178
Internal energy at 0 K (Hartree): -423.021454
Internal energy at 298.15 K (Hartree): -423.012959
Enthalpy at 298.15 K (Hartree): -423.012015
Free energy at 298.15 K (Hartree): -423.054912
Heat capacity at 298.15 K (cal/mol K): 31.651
Atomization energy at 0 K (kcal/mol): -1858.7833144581
Atomization energy at 298.15 K (kcal/mol): -1870.3395202021
Atomization enthalpy at 298.15 K (kcal/mol): -1881.00842822
Atomization free energy at 298.15 K (kcal/mol): -1730.267588731