Molecule SMILES: COCC1C2CCC1O2
Rotational constants A, B, C (GHz): 3.68584, 0.97684, 0.95044
Dipole moment mu (Debye): 2.4782
Isotropic polarizability alpha (Bohr^3): 78.38
HOMO energy (Hartree): -0.2431
LUMO energy (Hartree): 0.0786
HOMO-LUMO gap (Hartree): 0.3217
Electronic spatial extent r2 (Bohr^2): 1355.897
Zero-point vibrational energy (Hartree): 0.183584
Internal energy at 0 K (Hartree): -424.190327
Internal energy at 298.15 K (Hartree): -424.181841
Enthalpy at 298.15 K (Hartree): -424.180897
Free energy at 298.15 K (Hartree): -424.224178
Heat capacity at 298.15 K (cal/mol K): 32.035
Atomization energy at 0 K (kcal/mol): -1964.4100219011
Atomization energy at 298.15 K (kcal/mol): -1977.7489807141
Atomization enthalpy at 298.15 K (kcal/mol): -1989.603880742
Atomization free energy at 298.15 K (kcal/mol): -1822.769945439