Molecule SMILES: NC1=COC=C1OC=N
Rotational constants A, B, C (GHz): 3.26357, 1.1468, 0.86934
Dipole moment mu (Debye): 1.5093
Isotropic polarizability alpha (Bohr^3): 70.93
HOMO energy (Hartree): -0.2056
LUMO energy (Hartree): 0.01
HOMO-LUMO gap (Hartree): 0.2156
Electronic spatial extent r2 (Bohr^2): 1260.8075
Zero-point vibrational energy (Hartree): 0.113036
Internal energy at 0 K (Hartree): -453.949151
Internal energy at 298.15 K (Hartree): -453.940818
Enthalpy at 298.15 K (Hartree): -453.939873
Free energy at 298.15 K (Hartree): -453.982873
Heat capacity at 298.15 K (cal/mol K): 30.323
Atomization energy at 0 K (kcal/mol): -1516.546808457
Atomization energy at 298.15 K (kcal/mol): -1524.649204665
Atomization enthalpy at 298.15 K (kcal/mol): -1532.945501154
Atomization free energy at 298.15 K (kcal/mol): -1414.322454812