Molecule SMILES: CC12CC1OC=NCC2
Rotational constants A, B, C (GHz): 2.53565, 1.67949, 1.21974
Dipole moment mu (Debye): 2.1587
Isotropic polarizability alpha (Bohr^3): 79.36
HOMO energy (Hartree): -0.2358
LUMO energy (Hartree): 0.0233
HOMO-LUMO gap (Hartree): 0.2591
Electronic spatial extent r2 (Bohr^2): 1077.9431
Zero-point vibrational energy (Hartree): 0.172151
Internal energy at 0 K (Hartree): -403.142102
Internal energy at 298.15 K (Hartree): -403.133914
Enthalpy at 298.15 K (Hartree): -403.13297
Free energy at 298.15 K (Hartree): -403.174495
Heat capacity at 298.15 K (cal/mol K): 32.215
Atomization energy at 0 K (kcal/mol): -1922.2200817951
Atomization energy at 298.15 K (kcal/mol): -1934.857485546
Atomization enthalpy at 298.15 K (kcal/mol): -1946.119389569
Atomization free energy at 298.15 K (kcal/mol): -1786.29849485