Molecule SMILES: C1CCC2OC2C1
Rotational constants A, B, C (GHz): 3.85605, 3.15326, 2.10159
Dipole moment mu (Debye): 1.7664
Isotropic polarizability alpha (Bohr^3): 62.87
HOMO energy (Hartree): -0.257
LUMO energy (Hartree): 0.0863
HOMO-LUMO gap (Hartree): 0.3433
Electronic spatial extent r2 (Bohr^2): 671.1876
Zero-point vibrational energy (Hartree): 0.151252
Internal energy at 0 K (Hartree): -309.722894
Internal energy at 298.15 K (Hartree): -309.716893
Enthalpy at 298.15 K (Hartree): -309.715949
Free energy at 298.15 K (Hartree): -309.752474
Heat capacity at 298.15 K (cal/mol K): 23.783
Atomization energy at 0 K (kcal/mol): -1615.806182077
Atomization energy at 298.15 K (kcal/mol): -1627.1496622701
Atomization enthalpy at 298.15 K (kcal/mol): -1636.633833296
Atomization free energy at 298.15 K (kcal/mol): -1503.3672369301