Molecule SMILES: CC1=NCC2CC2O1
Rotational constants A, B, C (GHz): 3.98251, 1.94007, 1.47343
Dipole moment mu (Debye): 1.6346
Isotropic polarizability alpha (Bohr^3): 69.07
HOMO energy (Hartree): -0.2389
LUMO energy (Hartree): 0.0347
HOMO-LUMO gap (Hartree): 0.2736
Electronic spatial extent r2 (Bohr^2): 880.4411
Zero-point vibrational energy (Hartree): 0.143316
Internal energy at 0 K (Hartree): -363.869554
Internal energy at 298.15 K (Hartree): -363.86233
Enthalpy at 298.15 K (Hartree): -363.861386
Free energy at 298.15 K (Hartree): -363.901095
Heat capacity at 298.15 K (cal/mol K): 27.41
Atomization energy at 0 K (kcal/mol): -1655.384429725
Atomization energy at 298.15 K (kcal/mol): -1665.960466411
Atomization enthalpy at 298.15 K (kcal/mol): -1675.444009928
Atomization free energy at 298.15 K (kcal/mol): -1541.426285289