Molecule SMILES: COC12CCC1C2CO
Rotational constants A, B, C (GHz): 2.41107, 1.2264, 0.97104
Dipole moment mu (Debye): 1.3381
Isotropic polarizability alpha (Bohr^3): 78.78
HOMO energy (Hartree): -0.2401
LUMO energy (Hartree): 0.0724
HOMO-LUMO gap (Hartree): 0.3125
Electronic spatial extent r2 (Bohr^2): 1301.3224
Zero-point vibrational energy (Hartree): 0.181445
Internal energy at 0 K (Hartree): -424.175475
Internal energy at 298.15 K (Hartree): -424.165893
Enthalpy at 298.15 K (Hartree): -424.164949
Free energy at 298.15 K (Hartree): -424.210209
Heat capacity at 298.15 K (cal/mol K): 35.367
Atomization energy at 0 K (kcal/mol): -1955.0902582331
Atomization energy at 298.15 K (kcal/mol): -1967.7414671821
Atomization enthalpy at 298.15 K (kcal/mol): -1979.59636721
Atomization free energy at 298.15 K (kcal/mol): -1814.004272218