Molecule SMILES: CC1COC1CCO
Rotational constants A, B, C (GHz): 3.87337, 1.11644, 0.94589
Dipole moment mu (Debye): 1.0289
Isotropic polarizability alpha (Bohr^3): 71.34
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): 0.0812
HOMO-LUMO gap (Hartree): 0.3239
Electronic spatial extent r2 (Bohr^2): 1266.5188
Zero-point vibrational energy (Hartree): 0.176091
Internal energy at 0 K (Hartree): -386.118038
Internal energy at 298.15 K (Hartree): -386.108786
Enthalpy at 298.15 K (Hartree): -386.107841
Free energy at 298.15 K (Hartree): -386.152897
Heat capacity at 298.15 K (cal/mol K): 32.607
Atomization energy at 0 K (kcal/mol): -1822.8960747481
Atomization energy at 298.15 K (kcal/mol): -1834.865181414
Atomization enthalpy at 298.15 K (kcal/mol): -1846.127085437
Atomization free energy at 298.15 K (kcal/mol): -1691.015645763