Molecule SMILES: CN1CC(O)C1C1CO1
Rotational constants A, B, C (GHz): 2.1577, 1.59636, 1.07164
Dipole moment mu (Debye): 1.0314
Isotropic polarizability alpha (Bohr^3): 75.31
HOMO energy (Hartree): -0.2235
LUMO energy (Hartree): 0.0693
HOMO-LUMO gap (Hartree): 0.2928
Electronic spatial extent r2 (Bohr^2): 1170.6347
Zero-point vibrational energy (Hartree): 0.169978
Internal energy at 0 K (Hartree): -440.227023
Internal energy at 298.15 K (Hartree): -440.217914
Enthalpy at 298.15 K (Hartree): -440.21697
Free energy at 298.15 K (Hartree): -440.261001
Heat capacity at 298.15 K (cal/mol K): 33.812
Atomization energy at 0 K (kcal/mol): -1838.832920821
Atomization energy at 298.15 K (kcal/mol): -1850.891761274
Atomization enthalpy at 298.15 K (kcal/mol): -1862.153665297
Atomization free energy at 298.15 K (kcal/mol): -1703.649911969