Molecule SMILES: COC=NCCN1CC1
Rotational constants A, B, C (GHz): 6.00745, 0.5151, 0.50233
Dipole moment mu (Debye): 3.3952
Isotropic polarizability alpha (Bohr^3): 85.49
HOMO energy (Hartree): -0.2309
LUMO energy (Hartree): 0.0215
HOMO-LUMO gap (Hartree): 0.2524
Electronic spatial extent r2 (Bohr^2): 2224.7904
Zero-point vibrational energy (Hartree): 0.180643
Internal energy at 0 K (Hartree): -420.36143
Internal energy at 298.15 K (Hartree): -420.351031
Enthalpy at 298.15 K (Hartree): -420.350086
Free energy at 298.15 K (Hartree): -420.398971
Heat capacity at 298.15 K (cal/mol K): 35.566
Atomization energy at 0 K (kcal/mol): -1910.903584489
Atomization energy at 298.15 K (kcal/mol): -1923.041491076
Atomization enthalpy at 298.15 K (kcal/mol): -1934.895763595
Atomization free energy at 298.15 K (kcal/mol): -1771.218826071