Molecule SMILES: COCC12CC(C)C1O2
Rotational constants A, B, C (GHz): 4.46801, 0.86186, 0.79924
Dipole moment mu (Debye): 1.4621
Isotropic polarizability alpha (Bohr^3): 80.17
HOMO energy (Hartree): -0.2481
LUMO energy (Hartree): 0.0788
HOMO-LUMO gap (Hartree): 0.3268
Electronic spatial extent r2 (Bohr^2): 1529.1163
Zero-point vibrational energy (Hartree): 0.180404
Internal energy at 0 K (Hartree): -424.180872
Internal energy at 298.15 K (Hartree): -424.171234
Enthalpy at 298.15 K (Hartree): -424.17029
Free energy at 298.15 K (Hartree): -424.215839
Heat capacity at 298.15 K (cal/mol K): 35.073
Atomization energy at 0 K (kcal/mol): -1958.4769243061
Atomization energy at 298.15 K (kcal/mol): -1971.0929927511
Atomization enthalpy at 298.15 K (kcal/mol): -1982.947892779
Atomization free energy at 298.15 K (kcal/mol): -1817.537147888