Molecule SMILES: N=C1OCC23CC12NC3
Rotational constants A, B, C (GHz): 2.82392, 1.81503, 1.44795
Dipole moment mu (Debye): 3.7159
Isotropic polarizability alpha (Bohr^3): 73.1
HOMO energy (Hartree): -0.2376
LUMO energy (Hartree): 0.0205
HOMO-LUMO gap (Hartree): 0.2582
Electronic spatial extent r2 (Bohr^2): 937.3755
Zero-point vibrational energy (Hartree): 0.138786
Internal energy at 0 K (Hartree): -417.959083
Internal energy at 298.15 K (Hartree): -417.952122
Enthalpy at 298.15 K (Hartree): -417.951178
Free energy at 298.15 K (Hartree): -417.990269
Heat capacity at 298.15 K (cal/mol K): 27.996
Atomization energy at 0 K (kcal/mol): -1659.1124606941
Atomization energy at 298.15 K (kcal/mol): -1669.853532247
Atomization enthalpy at 298.15 K (kcal/mol): -1679.336448255
Atomization free energy at 298.15 K (kcal/mol): -1542.181806125