Molecule SMILES: CCC12NC1COC2=N
Rotational constants A, B, C (GHz): 2.68045, 1.56715, 1.13173
Dipole moment mu (Debye): 3.4083
Isotropic polarizability alpha (Bohr^3): 76.84
HOMO energy (Hartree): -0.2448
LUMO energy (Hartree): 0.0204
HOMO-LUMO gap (Hartree): 0.2652
Electronic spatial extent r2 (Bohr^2): 1117.2114
Zero-point vibrational energy (Hartree): 0.160723
Internal energy at 0 K (Hartree): -419.206274
Internal energy at 298.15 K (Hartree): -419.197948
Enthalpy at 298.15 K (Hartree): -419.197004
Free energy at 298.15 K (Hartree): -419.239123
Heat capacity at 298.15 K (cal/mol K): 31.814
Atomization energy at 0 K (kcal/mol): -1813.884417999
Atomization energy at 298.15 K (kcal/mol): -1825.5460452551
Atomization enthalpy at 298.15 K (kcal/mol): -1836.214953273
Atomization free energy at 298.15 K (kcal/mol): -1684.626349125