Molecule SMILES: C1CCCOC=NCC1
Rotational constants A, B, C (GHz): 2.07854, 1.74846, 1.11252
Dipole moment mu (Debye): 2.3334
Isotropic polarizability alpha (Bohr^3): 82.92
HOMO energy (Hartree): -0.2425
LUMO energy (Hartree): 0.0151
HOMO-LUMO gap (Hartree): 0.2576
Electronic spatial extent r2 (Bohr^2): 1166.68
Zero-point vibrational energy (Hartree): 0.196907
Internal energy at 0 K (Hartree): -404.352258
Internal energy at 298.15 K (Hartree): -404.343794
Enthalpy at 298.15 K (Hartree): -404.34285
Free energy at 298.15 K (Hartree): -404.385051
Heat capacity at 298.15 K (cal/mol K): 33.186
Atomization energy at 0 K (kcal/mol): -2053.752243285
Atomization energy at 298.15 K (kcal/mol): -2067.9935600401
Atomization enthalpy at 298.15 K (kcal/mol): -2080.441456073
Atomization free energy at 298.15 K (kcal/mol): -1904.710698168