Molecule SMILES: COC=NC1CCC=C1
Rotational constants A, B, C (GHz): 3.50175, 0.87161, 0.82014
Dipole moment mu (Debye): 2.8354
Isotropic polarizability alpha (Bohr^3): 84.69
HOMO energy (Hartree): -0.2405
LUMO energy (Hartree): 0.0184
HOMO-LUMO gap (Hartree): 0.2589
Electronic spatial extent r2 (Bohr^2): 1505.126
Zero-point vibrational energy (Hartree): 0.170784
Internal energy at 0 K (Hartree): -403.149313
Internal energy at 298.15 K (Hartree): -403.139946
Enthalpy at 298.15 K (Hartree): -403.139002
Free energy at 298.15 K (Hartree): -403.184901
Heat capacity at 298.15 K (cal/mol K): 33.211
Atomization energy at 0 K (kcal/mol): -1926.745049194
Atomization energy at 298.15 K (kcal/mol): -1938.6426198341
Atomization enthalpy at 298.15 K (kcal/mol): -1949.904523857
Atomization free energy at 298.15 K (kcal/mol): -1792.828353504