Molecule SMILES: N=C1OC2CN3CC1C23
Rotational constants A, B, C (GHz): 3.22433, 1.81594, 1.44157
Dipole moment mu (Debye): 1.9001
Isotropic polarizability alpha (Bohr^3): 71.85
HOMO energy (Hartree): -0.2291
LUMO energy (Hartree): 0.0174
HOMO-LUMO gap (Hartree): 0.2465
Electronic spatial extent r2 (Bohr^2): 913.6752
Zero-point vibrational energy (Hartree): 0.139445
Internal energy at 0 K (Hartree): -417.977575
Internal energy at 298.15 K (Hartree): -417.971169
Enthalpy at 298.15 K (Hartree): -417.970225
Free energy at 298.15 K (Hartree): -418.008416
Heat capacity at 298.15 K (cal/mol K): 26.169
Atomization energy at 0 K (kcal/mol): -1670.716357122
Atomization energy at 298.15 K (kcal/mol): -1681.80569617
Atomization enthalpy at 298.15 K (kcal/mol): -1691.288612178
Atomization free energy at 298.15 K (kcal/mol): -1553.569211948