Molecule SMILES: C1C2OC=NC3CC12C3
Rotational constants A, B, C (GHz): 2.53384, 2.24981, 1.51098
Dipole moment mu (Debye): 1.7432
Isotropic polarizability alpha (Bohr^3): 76.1
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): 0.0097
HOMO-LUMO gap (Hartree): 0.2498
Electronic spatial extent r2 (Bohr^2): 900.7754
Zero-point vibrational energy (Hartree): 0.150433
Internal energy at 0 K (Hartree): -401.899449
Internal energy at 298.15 K (Hartree): -401.892874
Enthalpy at 298.15 K (Hartree): -401.89193
Free energy at 298.15 K (Hartree): -401.929895
Heat capacity at 298.15 K (cal/mol K): 27.846
Atomization energy at 0 K (kcal/mol): -1770.295760332
Atomization energy at 298.15 K (kcal/mol): -1782.168230612
Atomization enthalpy at 298.15 K (kcal/mol): -1792.244142625
Atomization free energy at 298.15 K (kcal/mol): -1646.523375136