Molecule SMILES: COCC12CC1C(C)O2
Rotational constants A, B, C (GHz): 5.0909, 0.84996, 0.80205
Dipole moment mu (Debye): 1.1669
Isotropic polarizability alpha (Bohr^3): 80.21
HOMO energy (Hartree): -0.2288
LUMO energy (Hartree): 0.0767
HOMO-LUMO gap (Hartree): 0.3055
Electronic spatial extent r2 (Bohr^2): 1520.7995
Zero-point vibrational energy (Hartree): 0.180444
Internal energy at 0 K (Hartree): -424.175776
Internal energy at 298.15 K (Hartree): -424.166163
Enthalpy at 298.15 K (Hartree): -424.165219
Free energy at 298.15 K (Hartree): -424.210683
Heat capacity at 298.15 K (cal/mol K): 35.111
Atomization energy at 0 K (kcal/mol): -1955.2791384421
Atomization energy at 298.15 K (kcal/mol): -1967.9108946121
Atomization enthalpy at 298.15 K (kcal/mol): -1979.76579464
Atomization free energy at 298.15 K (kcal/mol): -1814.3017114841