Molecule SMILES: N=C1OC2CNC12
Rotational constants A, B, C (GHz): 5.95197, 2.60187, 2.12262
Dipole moment mu (Debye): 3.5174
Isotropic polarizability alpha (Bohr^3): 54.85
HOMO energy (Hartree): -0.2383
LUMO energy (Hartree): 0.017
HOMO-LUMO gap (Hartree): 0.2553
Electronic spatial extent r2 (Bohr^2): 616.8234
Zero-point vibrational energy (Hartree): 0.10361
Internal energy at 0 K (Hartree): -340.591587
Internal energy at 298.15 K (Hartree): -340.585985
Enthalpy at 298.15 K (Hartree): -340.585041
Free energy at 298.15 K (Hartree): -340.620934
Heat capacity at 298.15 K (cal/mol K): 21.251
Atomization energy at 0 K (kcal/mol): -1236.54413504
Atomization energy at 298.15 K (kcal/mol): -1244.58252533
Atomization enthalpy at 298.15 K (kcal/mol): -1251.694712336
Atomization free energy at 298.15 K (kcal/mol): -1150.084690002