Molecule SMILES: CCCC1C2OC=NC12
Rotational constants A, B, C (GHz): 3.35761, 1.02763, 0.98254
Dipole moment mu (Debye): 1.5522
Isotropic polarizability alpha (Bohr^3): 77.99
HOMO energy (Hartree): -0.2396
LUMO energy (Hartree): 0.0154
HOMO-LUMO gap (Hartree): 0.255
Electronic spatial extent r2 (Bohr^2): 1322.913
Zero-point vibrational energy (Hartree): 0.171875
Internal energy at 0 K (Hartree): -403.147685
Internal energy at 298.15 K (Hartree): -403.139169
Enthalpy at 298.15 K (Hartree): -403.138225
Free energy at 298.15 K (Hartree): -403.181804
Heat capacity at 298.15 K (cal/mol K): 31.767
Atomization energy at 0 K (kcal/mol): -1925.7234645421
Atomization energy at 298.15 K (kcal/mol): -1938.155045341
Atomization enthalpy at 298.15 K (kcal/mol): -1949.416949364
Atomization free energy at 298.15 K (kcal/mol): -1790.8849581311