Molecule SMILES: COC12CCCC1C2O
Rotational constants A, B, C (GHz): 2.50374, 1.398, 1.22178
Dipole moment mu (Debye): 0.9618
Isotropic polarizability alpha (Bohr^3): 78.16
HOMO energy (Hartree): -0.2378
LUMO energy (Hartree): 0.0668
HOMO-LUMO gap (Hartree): 0.3047
Electronic spatial extent r2 (Bohr^2): 1152.4171
Zero-point vibrational energy (Hartree): 0.182605
Internal energy at 0 K (Hartree): -424.209949
Internal energy at 298.15 K (Hartree): -424.200866
Enthalpy at 298.15 K (Hartree): -424.199922
Free energy at 298.15 K (Hartree): -424.243435
Heat capacity at 298.15 K (cal/mol K): 34.571
Atomization energy at 0 K (kcal/mol): -1976.7230034991
Atomization energy at 298.15 K (kcal/mol): -1989.6873394391
Atomization enthalpy at 298.15 K (kcal/mol): -2001.542239467
Atomization free energy at 298.15 K (kcal/mol): -1834.8538862521