Molecule SMILES: C1OC1C1COC11CC1
Rotational constants A, B, C (GHz): 2.85159, 1.28958, 0.99952
Dipole moment mu (Debye): 1.8007
Isotropic polarizability alpha (Bohr^3): 75.66
HOMO energy (Hartree): -0.2293
LUMO energy (Hartree): 0.0761
HOMO-LUMO gap (Hartree): 0.3055
Electronic spatial extent r2 (Bohr^2): 1213.3094
Zero-point vibrational energy (Hartree): 0.158347
Internal energy at 0 K (Hartree): -422.961356
Internal energy at 298.15 K (Hartree): -422.952928
Enthalpy at 298.15 K (Hartree): -422.951984
Free energy at 298.15 K (Hartree): -422.995382
Heat capacity at 298.15 K (cal/mol K): 31.405
Atomization energy at 0 K (kcal/mol): -1821.0712785761
Atomization energy at 298.15 K (kcal/mol): -1832.669527423
Atomization enthalpy at 298.15 K (kcal/mol): -1843.338435441
Atomization free energy at 298.15 K (kcal/mol): -1692.911977961