Molecule SMILES: COCC1CC2CC2O1
Rotational constants A, B, C (GHz): 3.86914, 0.92014, 0.88895
Dipole moment mu (Debye): 1.0677
Isotropic polarizability alpha (Bohr^3): 78.6
HOMO energy (Hartree): -0.2294
LUMO energy (Hartree): 0.0867
HOMO-LUMO gap (Hartree): 0.3161
Electronic spatial extent r2 (Bohr^2): 1419.9862
Zero-point vibrational energy (Hartree): 0.182457
Internal energy at 0 K (Hartree): -424.200219
Internal energy at 298.15 K (Hartree): -424.191209
Enthalpy at 298.15 K (Hartree): -424.190265
Free energy at 298.15 K (Hartree): -424.234875
Heat capacity at 298.15 K (cal/mol K): 33.198
Atomization energy at 0 K (kcal/mol): -1970.6173409291
Atomization energy at 298.15 K (kcal/mol): -1983.6274850261
Atomization enthalpy at 298.15 K (kcal/mol): -1995.482385054
Atomization free energy at 298.15 K (kcal/mol): -1829.4824092121