Molecule SMILES: N#CCC12CC1OC=N2
Rotational constants A, B, C (GHz): 4.1903, 1.18754, 1.0608
Dipole moment mu (Debye): 2.6033
Isotropic polarizability alpha (Bohr^3): 68.08
HOMO energy (Hartree): -0.2625
LUMO energy (Hartree): -0.0026
HOMO-LUMO gap (Hartree): 0.2599
Electronic spatial extent r2 (Bohr^2): 1096.1519
Zero-point vibrational energy (Hartree): 0.113704
Internal energy at 0 K (Hartree): -416.816542
Internal energy at 298.15 K (Hartree): -416.809156
Enthalpy at 298.15 K (Hartree): -416.808212
Free energy at 298.15 K (Hartree): -416.848945
Heat capacity at 298.15 K (cal/mol K): 27.658
Atomization energy at 0 K (kcal/mol): -1570.0093202391
Atomization energy at 298.15 K (kcal/mol): -1578.706594979
Atomization enthalpy at 298.15 K (kcal/mol): -1587.003518977
Atomization free energy at 298.15 K (kcal/mol): -1467.213305895