Molecule SMILES: CC1CC2OC(C)=NC12
Rotational constants A, B, C (GHz): 2.98835, 1.39154, 1.16319
Dipole moment mu (Debye): 1.1158
Isotropic polarizability alpha (Bohr^3): 79.41
HOMO energy (Hartree): -0.2359
LUMO energy (Hartree): 0.026
HOMO-LUMO gap (Hartree): 0.2619
Electronic spatial extent r2 (Bohr^2): 1148.3799
Zero-point vibrational energy (Hartree): 0.171688
Internal energy at 0 K (Hartree): -403.172428
Internal energy at 298.15 K (Hartree): -403.16402
Enthalpy at 298.15 K (Hartree): -403.163076
Free energy at 298.15 K (Hartree): -403.205508
Heat capacity at 298.15 K (cal/mol K): 32.124
Atomization energy at 0 K (kcal/mol): -1941.2499197291
Atomization energy at 298.15 K (kcal/mol): -1953.7492715
Atomization enthalpy at 298.15 K (kcal/mol): -1965.011175523
Atomization free energy at 298.15 K (kcal/mol): -1805.759431467