Molecule SMILES: CC1OCC1C1CO1
Rotational constants A, B, C (GHz): 3.56894, 1.68078, 1.38495
Dipole moment mu (Debye): 2.8376
Isotropic polarizability alpha (Bohr^3): 67.18
HOMO energy (Hartree): -0.2429
LUMO energy (Hartree): 0.0804
HOMO-LUMO gap (Hartree): 0.3233
Electronic spatial extent r2 (Bohr^2): 944.7379
Zero-point vibrational energy (Hartree): 0.153313
Internal energy at 0 K (Hartree): -384.896457
Internal energy at 298.15 K (Hartree): -384.888525
Enthalpy at 298.15 K (Hartree): -384.887581
Free energy at 298.15 K (Hartree): -384.929294
Heat capacity at 298.15 K (cal/mol K): 28.848
Atomization energy at 0 K (kcal/mol): -1684.1946229331
Atomization energy at 298.15 K (kcal/mol): -1695.214935991
Atomization enthalpy at 298.15 K (kcal/mol): -1705.291475513
Atomization free energy at 298.15 K (kcal/mol): -1564.416332522