Molecule SMILES: CCC1OC(C)=NC1C
Rotational constants A, B, C (GHz): 2.19444, 1.3622, 0.92333
Dipole moment mu (Debye): 1.3415
Isotropic polarizability alpha (Bohr^3): 83.59
HOMO energy (Hartree): -0.2372
LUMO energy (Hartree): 0.0318
HOMO-LUMO gap (Hartree): 0.269
Electronic spatial extent r2 (Bohr^2): 1360.7253
Zero-point vibrational energy (Hartree): 0.193472
Internal energy at 0 K (Hartree): -404.390795
Internal energy at 298.15 K (Hartree): -404.380801
Enthalpy at 298.15 K (Hartree): -404.379857
Free energy at 298.15 K (Hartree): -404.426319
Heat capacity at 298.15 K (cal/mol K): 36.429
Atomization energy at 0 K (kcal/mol): -2077.9345576181
Atomization energy at 298.15 K (kcal/mol): -2091.2157856031
Atomization enthalpy at 298.15 K (kcal/mol): -2103.663681636
Atomization free energy at 298.15 K (kcal/mol): -1930.60673958