Molecule SMILES: CC1C2C3OC1C23
Rotational constants A, B, C (GHz): 5.13474, 2.9277, 2.60241
Dipole moment mu (Debye): 1.6911
Isotropic polarizability alpha (Bohr^3): 59.21
HOMO energy (Hartree): -0.2293
LUMO energy (Hartree): 0.0826
HOMO-LUMO gap (Hartree): 0.3119
Electronic spatial extent r2 (Bohr^2): 592.7196
Zero-point vibrational energy (Hartree): 0.125762
Internal energy at 0 K (Hartree): -308.448572
Internal energy at 298.15 K (Hartree): -308.442931
Enthalpy at 298.15 K (Hartree): -308.441986
Free energy at 298.15 K (Hartree): -308.47763
Heat capacity at 298.15 K (cal/mol K): 22.517
Atomization energy at 0 K (kcal/mol): -1444.0092780931
Atomization energy at 298.15 K (kcal/mol): -1453.801556038
Atomization enthalpy at 298.15 K (kcal/mol): -1462.099107545
Atomization free energy at 298.15 K (kcal/mol): -1344.61373502