Molecule SMILES: CC1CC2OC=NCC12
Rotational constants A, B, C (GHz): 2.53377, 1.68923, 1.33943
Dipole moment mu (Debye): 2.1731
Isotropic polarizability alpha (Bohr^3): 77.72
HOMO energy (Hartree): -0.2462
LUMO energy (Hartree): 0.0243
HOMO-LUMO gap (Hartree): 0.2705
Electronic spatial extent r2 (Bohr^2): 1038.5175
Zero-point vibrational energy (Hartree): 0.173355
Internal energy at 0 K (Hartree): -403.15272
Internal energy at 298.15 K (Hartree): -403.144825
Enthalpy at 298.15 K (Hartree): -403.143881
Free energy at 298.15 K (Hartree): -403.185589
Heat capacity at 298.15 K (cal/mol K): 30.713
Atomization energy at 0 K (kcal/mol): -1928.8829723571
Atomization energy at 298.15 K (kcal/mol): -1941.7042362451
Atomization enthalpy at 298.15 K (kcal/mol): -1952.966140268
Atomization free energy at 298.15 K (kcal/mol): -1793.260079696