Molecule SMILES: CC1(C)C2OC(=O)C12C
Rotational constants A, B, C (GHz): 2.46058, 1.54226, 1.24545
Dipole moment mu (Debye): 4.3539
Isotropic polarizability alpha (Bohr^3): 75.88
HOMO energy (Hartree): -0.267
LUMO energy (Hartree): 0.0053
HOMO-LUMO gap (Hartree): 0.2722
Electronic spatial extent r2 (Bohr^2): 1095.9997
Zero-point vibrational energy (Hartree): 0.15695
Internal energy at 0 K (Hartree): -423.037915
Internal energy at 298.15 K (Hartree): -423.028651
Enthalpy at 298.15 K (Hartree): -423.027706
Free energy at 298.15 K (Hartree): -423.071403
Heat capacity at 298.15 K (cal/mol K): 34.58
Atomization energy at 0 K (kcal/mol): -1869.1127401071
Atomization energy at 298.15 K (kcal/mol): -1880.1863914301
Atomization enthalpy at 298.15 K (kcal/mol): -1890.8546719391
Atomization free energy at 298.15 K (kcal/mol): -1740.61583965