Molecule SMILES: CC1COC1C1CCO1
Rotational constants A, B, C (GHz): 2.83872, 1.3462, 1.17041
Dipole moment mu (Debye): 1.1229
Isotropic polarizability alpha (Bohr^3): 77.96
HOMO energy (Hartree): -0.2341
LUMO energy (Hartree): 0.0771
HOMO-LUMO gap (Hartree): 0.3111
Electronic spatial extent r2 (Bohr^2): 1163.966
Zero-point vibrational energy (Hartree): 0.182832
Internal energy at 0 K (Hartree): -424.189898
Internal energy at 298.15 K (Hartree): -424.181046
Enthalpy at 298.15 K (Hartree): -424.180101
Free energy at 298.15 K (Hartree): -424.223993
Heat capacity at 298.15 K (cal/mol K): 32.605
Atomization energy at 0 K (kcal/mol): -1964.1408205401
Atomization energy at 298.15 K (kcal/mol): -1977.250111059
Atomization enthalpy at 298.15 K (kcal/mol): -1989.104383578
Atomization free energy at 298.15 K (kcal/mol): -1822.653856274