Molecule SMILES: C(CC1COC1)C1CO1
Rotational constants A, B, C (GHz): 5.89285, 0.61311, 0.58306
Dipole moment mu (Debye): 1.976
Isotropic polarizability alpha (Bohr^3): 79.14
HOMO energy (Hartree): -0.2442
LUMO energy (Hartree): 0.0777
HOMO-LUMO gap (Hartree): 0.3219
Electronic spatial extent r2 (Bohr^2): 1887.9198
Zero-point vibrational energy (Hartree): 0.182014
Internal energy at 0 K (Hartree): -424.178387
Internal energy at 298.15 K (Hartree): -424.169048
Enthalpy at 298.15 K (Hartree): -424.168104
Free energy at 298.15 K (Hartree): -424.214517
Heat capacity at 298.15 K (cal/mol K): 32.965
Atomization energy at 0 K (kcal/mol): -1956.9175644411
Atomization energy at 298.15 K (kcal/mol): -1969.721258077
Atomization enthalpy at 298.15 K (kcal/mol): -1981.5761581051
Atomization free energy at 298.15 K (kcal/mol): -1816.70758099