Molecule SMILES: CC1OC=NCC2CC12
Rotational constants A, B, C (GHz): 2.19774, 1.89859, 1.33263
Dipole moment mu (Debye): 2.494
Isotropic polarizability alpha (Bohr^3): 78.29
HOMO energy (Hartree): -0.2339
LUMO energy (Hartree): 0.0298
HOMO-LUMO gap (Hartree): 0.2637
Electronic spatial extent r2 (Bohr^2): 1035.5164
Zero-point vibrational energy (Hartree): 0.173274
Internal energy at 0 K (Hartree): -403.138718
Internal energy at 298.15 K (Hartree): -403.130758
Enthalpy at 298.15 K (Hartree): -403.129814
Free energy at 298.15 K (Hartree): -403.170854
Heat capacity at 298.15 K (cal/mol K): 31.595
Atomization energy at 0 K (kcal/mol): -1920.096591339
Atomization energy at 298.15 K (kcal/mol): -1932.877067142
Atomization enthalpy at 298.15 K (kcal/mol): -1944.138971165
Atomization free energy at 298.15 K (kcal/mol): -1784.013734581