Molecule SMILES: C1CC1OC1=NCCC1
Rotational constants A, B, C (GHz): 4.81706, 0.91029, 0.82025
Dipole moment mu (Debye): 0.9166
Isotropic polarizability alpha (Bohr^3): 81.52
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): 0.0374
HOMO-LUMO gap (Hartree): 0.2766
Electronic spatial extent r2 (Bohr^2): 1456.8701
Zero-point vibrational energy (Hartree): 0.172026
Internal energy at 0 K (Hartree): -403.153822
Internal energy at 298.15 K (Hartree): -403.145308
Enthalpy at 298.15 K (Hartree): -403.144364
Free energy at 298.15 K (Hartree): -403.188007
Heat capacity at 298.15 K (cal/mol K): 31.727
Atomization energy at 0 K (kcal/mol): -1929.574487275
Atomization energy at 298.15 K (kcal/mol): -1942.007323092
Atomization enthalpy at 298.15 K (kcal/mol): -1953.269227115
Atomization free energy at 298.15 K (kcal/mol): -1794.7773964581