Molecule SMILES: N=C1OC2CC3(CN3)C12
Rotational constants A, B, C (GHz): 3.04491, 1.52355, 1.19188
Dipole moment mu (Debye): 3.9672
Isotropic polarizability alpha (Bohr^3): 73.94
HOMO energy (Hartree): -0.2491
LUMO energy (Hartree): 0.0251
HOMO-LUMO gap (Hartree): 0.2742
Electronic spatial extent r2 (Bohr^2): 1045.5534
Zero-point vibrational energy (Hartree): 0.137185
Internal energy at 0 K (Hartree): -417.956429
Internal energy at 298.15 K (Hartree): -417.949114
Enthalpy at 298.15 K (Hartree): -417.948169
Free energy at 298.15 K (Hartree): -417.98841
Heat capacity at 298.15 K (cal/mol K): 28.714
Atomization energy at 0 K (kcal/mol): -1657.4470518081
Atomization energy at 298.15 K (kcal/mol): -1667.965985175
Atomization enthalpy at 298.15 K (kcal/mol): -1677.448273674
Atomization free energy at 298.15 K (kcal/mol): -1541.015266894