Molecule SMILES: C1C2OC=NC3CC3C12
Rotational constants A, B, C (GHz): 2.56068, 2.04128, 1.38366
Dipole moment mu (Debye): 1.923
Isotropic polarizability alpha (Bohr^3): 75.62
HOMO energy (Hartree): -0.2325
LUMO energy (Hartree): 0.0037
HOMO-LUMO gap (Hartree): 0.2363
Electronic spatial extent r2 (Bohr^2): 951.0222
Zero-point vibrational energy (Hartree): 0.150022
Internal energy at 0 K (Hartree): -401.914078
Internal energy at 298.15 K (Hartree): -401.907067
Enthalpy at 298.15 K (Hartree): -401.906123
Free energy at 298.15 K (Hartree): -401.945168
Heat capacity at 298.15 K (cal/mol K): 28.712
Atomization energy at 0 K (kcal/mol): -1779.475589493
Atomization energy at 298.15 K (kcal/mol): -1791.074465849
Atomization enthalpy at 298.15 K (kcal/mol): -1801.150377862
Atomization free energy at 298.15 K (kcal/mol): -1656.107320093