Molecule SMILES: N=C1OC2CN3C2CC13
Rotational constants A, B, C (GHz): 2.96294, 1.94755, 1.6608
Dipole moment mu (Debye): 2.8205
Isotropic polarizability alpha (Bohr^3): 72.65
HOMO energy (Hartree): -0.2333
LUMO energy (Hartree): 0.012
HOMO-LUMO gap (Hartree): 0.2454
Electronic spatial extent r2 (Bohr^2): 867.0795
Zero-point vibrational energy (Hartree): 0.139606
Internal energy at 0 K (Hartree): -417.966574
Internal energy at 298.15 K (Hartree): -417.960362
Enthalpy at 298.15 K (Hartree): -417.959417
Free energy at 298.15 K (Hartree): -417.996924
Heat capacity at 298.15 K (cal/mol K): 26.115
Atomization energy at 0 K (kcal/mol): -1663.813130613
Atomization energy at 298.15 K (kcal/mol): -1675.024206407
Atomization enthalpy at 298.15 K (kcal/mol): -1684.506494906
Atomization free energy at 298.15 K (kcal/mol): -1546.35787852