Molecule SMILES: CCC1CCOC1C
Rotational constants A, B, C (GHz): 3.12267, 1.53674, 1.15701
Dipole moment mu (Debye): 1.5944
Isotropic polarizability alpha (Bohr^3): 77.68
HOMO energy (Hartree): -0.2374
LUMO energy (Hartree): 0.0809
HOMO-LUMO gap (Hartree): 0.3184
Electronic spatial extent r2 (Bohr^2): 1122.6006
Zero-point vibrational energy (Hartree): 0.200783
Internal energy at 0 K (Hartree): -350.222653
Internal energy at 298.15 K (Hartree): -350.213758
Enthalpy at 298.15 K (Hartree): -350.212814
Free energy at 298.15 K (Hartree): -350.256244
Heat capacity at 298.15 K (cal/mol K): 33.122
Atomization energy at 0 K (kcal/mol): -2024.876161632
Atomization energy at 298.15 K (kcal/mol): -2038.8470220081
Atomization enthalpy at 298.15 K (kcal/mol): -2051.29554555
Atomization free energy at 298.15 K (kcal/mol): -1879.085113135