Molecule SMILES: COC=NCC1CN1
Rotational constants A, B, C (GHz): 4.78681, 0.98878, 0.85848
Dipole moment mu (Debye): 1.4827
Isotropic polarizability alpha (Bohr^3): 71.98
HOMO energy (Hartree): -0.247
LUMO energy (Hartree): 0.0214
HOMO-LUMO gap (Hartree): 0.2685
Electronic spatial extent r2 (Bohr^2): 1342.8164
Zero-point vibrational energy (Hartree): 0.153129
Internal energy at 0 K (Hartree): -381.0771
Internal energy at 298.15 K (Hartree): -381.068102
Enthalpy at 298.15 K (Hartree): -381.067157
Free energy at 298.15 K (Hartree): -381.111845
Heat capacity at 298.15 K (cal/mol K): 30.767
Atomization energy at 0 K (kcal/mol): -1636.674621381
Atomization energy at 298.15 K (kcal/mol): -1647.025382336
Atomization enthalpy at 298.15 K (kcal/mol): -1657.101294349
Atomization free energy at 298.15 K (kcal/mol): -1517.7334279761