Molecule SMILES: OCC1(CN1)C1CC1
Rotational constants A, B, C (GHz): 3.90711, 1.49124, 1.26017
Dipole moment mu (Debye): 2.6119
Isotropic polarizability alpha (Bohr^3): 71.09
HOMO energy (Hartree): -0.2348
LUMO energy (Hartree): 0.0643
HOMO-LUMO gap (Hartree): 0.2991
Electronic spatial extent r2 (Bohr^2): 1015.8056
Zero-point vibrational energy (Hartree): 0.165763
Internal energy at 0 K (Hartree): -365.016348
Internal energy at 298.15 K (Hartree): -365.007983
Enthalpy at 298.15 K (Hartree): -365.007039
Free energy at 298.15 K (Hartree): -365.049115
Heat capacity at 298.15 K (cal/mol K): 31.359
Atomization energy at 0 K (kcal/mol): -1747.156365957
Atomization energy at 298.15 K (kcal/mol): -1758.7935203621
Atomization enthalpy at 298.15 K (kcal/mol): -1769.463055889
Atomization free energy at 298.15 K (kcal/mol): -1620.596585783