Molecule SMILES: COC12CCC1C2O
Rotational constants A, B, C (GHz): 3.14608, 1.80636, 1.48491
Dipole moment mu (Debye): 0.8877
Isotropic polarizability alpha (Bohr^3): 68.08
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): 0.0745
HOMO-LUMO gap (Hartree): 0.3136
Electronic spatial extent r2 (Bohr^2): 926.3647
Zero-point vibrational energy (Hartree): 0.152863
Internal energy at 0 K (Hartree): -384.891151
Internal energy at 298.15 K (Hartree): -384.882976
Enthalpy at 298.15 K (Hartree): -384.882032
Free energy at 298.15 K (Hartree): -384.923559
Heat capacity at 298.15 K (cal/mol K): 30.498
Atomization energy at 0 K (kcal/mol): -1680.865060179
Atomization energy at 298.15 K (kcal/mol): -1691.7328885501
Atomization enthalpy at 298.15 K (kcal/mol): -1701.809428072
Atomization free energy at 298.15 K (kcal/mol): -1560.817568407