Molecule SMILES: O=CC12C3C1C1CC3N21
Rotational constants A, B, C (GHz): 4.97267, 1.30694, 1.3045
Dipole moment mu (Debye): 3.151
Isotropic polarizability alpha (Bohr^3): 73.52
HOMO energy (Hartree): -0.2374
LUMO energy (Hartree): -0.0316
HOMO-LUMO gap (Hartree): 0.2058
Electronic spatial extent r2 (Bohr^2): 988.3589
Zero-point vibrational energy (Hartree): 0.125207
Internal energy at 0 K (Hartree): -400.66684
Internal energy at 298.15 K (Hartree): -400.660171
Enthalpy at 298.15 K (Hartree): -400.659227
Free energy at 298.15 K (Hartree): -400.69811
Heat capacity at 298.15 K (cal/mol K): 26.094
Atomization energy at 0 K (kcal/mol): -1624.674139265
Atomization energy at 298.15 K (kcal/mol): -1634.710518211
Atomization enthalpy at 298.15 K (kcal/mol): -1643.600438214
Atomization free energy at 298.15 K (kcal/mol): -1514.789783257