Molecule SMILES: COCC12CC1CC2O
Rotational constants A, B, C (GHz): 2.92445, 1.09821, 0.93307
Dipole moment mu (Debye): 2.4762
Isotropic polarizability alpha (Bohr^3): 79.96
HOMO energy (Hartree): -0.248
LUMO energy (Hartree): 0.073
HOMO-LUMO gap (Hartree): 0.3209
Electronic spatial extent r2 (Bohr^2): 1350.9994
Zero-point vibrational energy (Hartree): 0.181442
Internal energy at 0 K (Hartree): -424.182657
Internal energy at 298.15 K (Hartree): -424.173144
Enthalpy at 298.15 K (Hartree): -424.172199
Free energy at 298.15 K (Hartree): -424.217544
Heat capacity at 298.15 K (cal/mol K): 35.033
Atomization energy at 0 K (kcal/mol): -1959.5970278711
Atomization energy at 298.15 K (kcal/mol): -1972.2915349411
Atomization enthalpy at 298.15 K (kcal/mol): -1984.14580746
Atomization free energy at 298.15 K (kcal/mol): -1818.6070507331