Molecule SMILES: N=C1OC2CCN3C2C13
Rotational constants A, B, C (GHz): 3.06816, 1.79512, 1.57365
Dipole moment mu (Debye): 3.1619
Isotropic polarizability alpha (Bohr^3): 72.43
HOMO energy (Hartree): -0.248
LUMO energy (Hartree): 0.0095
HOMO-LUMO gap (Hartree): 0.2574
Electronic spatial extent r2 (Bohr^2): 898.8062
Zero-point vibrational energy (Hartree): 0.139884
Internal energy at 0 K (Hartree): -418.007299
Internal energy at 298.15 K (Hartree): -418.000917
Enthalpy at 298.15 K (Hartree): -417.999973
Free energy at 298.15 K (Hartree): -418.037983
Heat capacity at 298.15 K (cal/mol K): 26.261
Atomization energy at 0 K (kcal/mol): -1689.368434638
Atomization energy at 298.15 K (kcal/mol): -1700.472833902
Atomization enthalpy at 298.15 K (kcal/mol): -1709.95574991
Atomization free energy at 298.15 K (kcal/mol): -1572.122770551