Molecule SMILES: C(CC1CO1)OC1CC1
Rotational constants A, B, C (GHz): 5.74468, 0.58878, 0.56576
Dipole moment mu (Debye): 1.1308
Isotropic polarizability alpha (Bohr^3): 80.48
HOMO energy (Hartree): -0.2456
LUMO energy (Hartree): 0.0932
HOMO-LUMO gap (Hartree): 0.3387
Electronic spatial extent r2 (Bohr^2): 1984.6781
Zero-point vibrational energy (Hartree): 0.180863
Internal energy at 0 K (Hartree): -424.174901
Internal energy at 298.15 K (Hartree): -424.165294
Enthalpy at 298.15 K (Hartree): -424.16435
Free energy at 298.15 K (Hartree): -424.211139
Heat capacity at 298.15 K (cal/mol K): 34.369
Atomization energy at 0 K (kcal/mol): -1954.730068067
Atomization energy at 298.15 K (kcal/mol): -1967.3655892911
Atomization enthalpy at 298.15 K (kcal/mol): -1979.2204893191
Atomization free energy at 298.15 K (kcal/mol): -1814.587855588