Molecule SMILES: C1C2OC=NCC=CC12
Rotational constants A, B, C (GHz): 2.62106, 1.81795, 1.23264
Dipole moment mu (Debye): 2.1884
Isotropic polarizability alpha (Bohr^3): 77.69
HOMO energy (Hartree): -0.2313
LUMO energy (Hartree): 0.0028
HOMO-LUMO gap (Hartree): 0.2341
Electronic spatial extent r2 (Bohr^2): 1019.319
Zero-point vibrational energy (Hartree): 0.149528
Internal energy at 0 K (Hartree): -401.923972
Internal energy at 298.15 K (Hartree): -401.916559
Enthalpy at 298.15 K (Hartree): -401.915614
Free energy at 298.15 K (Hartree): -401.955608
Heat capacity at 298.15 K (cal/mol K): 29.461
Atomization energy at 0 K (kcal/mol): -1785.684163539
Atomization energy at 298.15 K (kcal/mol): -1797.030781277
Atomization enthalpy at 298.15 K (kcal/mol): -1807.106065781
Atomization free energy at 298.15 K (kcal/mol): -1662.658514053