Molecule SMILES: CC1OC2CC1N1CC21
Rotational constants A, B, C (GHz): 2.87807, 1.782, 1.55719
Dipole moment mu (Debye): 1.7548
Isotropic polarizability alpha (Bohr^3): 77.27
HOMO energy (Hartree): -0.2357
LUMO energy (Hartree): 0.0964
HOMO-LUMO gap (Hartree): 0.3321
Electronic spatial extent r2 (Bohr^2): 955.4103
Zero-point vibrational energy (Hartree): 0.173985
Internal energy at 0 K (Hartree): -403.124354
Internal energy at 298.15 K (Hartree): -403.117376
Enthalpy at 298.15 K (Hartree): -403.116432
Free energy at 298.15 K (Hartree): -403.155254
Heat capacity at 298.15 K (cal/mol K): 29.542
Atomization energy at 0 K (kcal/mol): -1911.083052063
Atomization energy at 298.15 K (kcal/mol): -1924.479741704
Atomization enthalpy at 298.15 K (kcal/mol): -1935.741645727
Atomization free energy at 298.15 K (kcal/mol): -1774.2245941811