Molecule SMILES: N=C1OCC2NC12
Rotational constants A, B, C (GHz): 5.03118, 2.97575, 2.12927
Dipole moment mu (Debye): 3.7131
Isotropic polarizability alpha (Bohr^3): 55.26
HOMO energy (Hartree): -0.2491
LUMO energy (Hartree): 0.0167
HOMO-LUMO gap (Hartree): 0.2658
Electronic spatial extent r2 (Bohr^2): 606.6364
Zero-point vibrational energy (Hartree): 0.104511
Internal energy at 0 K (Hartree): -340.620847
Internal energy at 298.15 K (Hartree): -340.615369
Enthalpy at 298.15 K (Hartree): -340.614425
Free energy at 298.15 K (Hartree): -340.65004
Heat capacity at 298.15 K (cal/mol K): 20.924
Atomization energy at 0 K (kcal/mol): -1254.90504838
Atomization energy at 298.15 K (kcal/mol): -1263.021249786
Atomization enthalpy at 298.15 K (kcal/mol): -1270.133436792
Atomization free energy at 298.15 K (kcal/mol): -1168.348966956