Molecule SMILES: N=C1OC2CCNC2=C1
Rotational constants A, B, C (GHz): 4.35638, 1.29512, 1.05027
Dipole moment mu (Debye): 5.4075
Isotropic polarizability alpha (Bohr^3): 79.57
HOMO energy (Hartree): -0.2085
LUMO energy (Hartree): 0.0005
HOMO-LUMO gap (Hartree): 0.2091
Electronic spatial extent r2 (Bohr^2): 1113.6342
Zero-point vibrational energy (Hartree): 0.139633
Internal energy at 0 K (Hartree): -418.037096
Internal energy at 298.15 K (Hartree): -418.030008
Enthalpy at 298.15 K (Hartree): -418.029064
Free energy at 298.15 K (Hartree): -418.068535
Heat capacity at 298.15 K (cal/mol K): 28.25
Atomization energy at 0 K (kcal/mol): -1708.0663203111
Atomization energy at 298.15 K (kcal/mol): -1718.727698221
Atomization enthalpy at 298.15 K (kcal/mol): -1728.210614229
Atomization free energy at 298.15 K (kcal/mol): -1591.294425519