Molecule SMILES: N=C1OCC2CN12
Rotational constants A, B, C (GHz): 4.91484, 3.15906, 2.20873
Dipole moment mu (Debye): 4.0478
Isotropic polarizability alpha (Bohr^3): 54.83
HOMO energy (Hartree): -0.2574
LUMO energy (Hartree): 0.0283
HOMO-LUMO gap (Hartree): 0.2857
Electronic spatial extent r2 (Bohr^2): 593.3831
Zero-point vibrational energy (Hartree): 0.104156
Internal energy at 0 K (Hartree): -340.6212
Internal energy at 298.15 K (Hartree): -340.615711
Enthalpy at 298.15 K (Hartree): -340.614767
Free energy at 298.15 K (Hartree): -340.650456
Heat capacity at 298.15 K (cal/mol K): 20.741
Atomization energy at 0 K (kcal/mol): -1255.126559057
Atomization energy at 298.15 K (kcal/mol): -1263.235857864
Atomization enthalpy at 298.15 K (kcal/mol): -1270.34804487
Atomization free energy at 298.15 K (kcal/mol): -1168.6100107