Molecule SMILES: C1N2CC11N=COC1C2
Rotational constants A, B, C (GHz): 3.47292, 1.84796, 1.51833
Dipole moment mu (Debye): 1.066
Isotropic polarizability alpha (Bohr^3): 70.71
HOMO energy (Hartree): -0.24
LUMO energy (Hartree): 0.0025
HOMO-LUMO gap (Hartree): 0.2425
Electronic spatial extent r2 (Bohr^2): 877.263
Zero-point vibrational energy (Hartree): 0.14034
Internal energy at 0 K (Hartree): -417.958833
Internal energy at 298.15 K (Hartree): -417.952827
Enthalpy at 298.15 K (Hartree): -417.951883
Free energy at 298.15 K (Hartree): -417.988921
Heat capacity at 298.15 K (cal/mol K): 25.435
Atomization energy at 0 K (kcal/mol): -1658.955583444
Atomization energy at 298.15 K (kcal/mol): -1670.2959260921
Atomization enthalpy at 298.15 K (kcal/mol): -1679.7788421
Atomization free energy at 298.15 K (kcal/mol): -1541.335923993