Molecule SMILES: C1CC2C3OC=NC23C1
Rotational constants A, B, C (GHz): 3.85187, 1.50685, 1.27647
Dipole moment mu (Debye): 1.5336
Isotropic polarizability alpha (Bohr^3): 74.57
HOMO energy (Hartree): -0.2327
LUMO energy (Hartree): 0.0169
HOMO-LUMO gap (Hartree): 0.2495
Electronic spatial extent r2 (Bohr^2): 1004.0386
Zero-point vibrational energy (Hartree): 0.151195
Internal energy at 0 K (Hartree): -401.962142
Internal energy at 298.15 K (Hartree): -401.955506
Enthalpy at 298.15 K (Hartree): -401.954562
Free energy at 298.15 K (Hartree): -401.992886
Heat capacity at 298.15 K (cal/mol K): 27.325
Atomization energy at 0 K (kcal/mol): -1809.636182069
Atomization energy at 298.15 K (kcal/mol): -1821.4703743
Atomization enthalpy at 298.15 K (kcal/mol): -1831.546286313
Atomization free energy at 298.15 K (kcal/mol): -1686.050794555