Molecule SMILES: CCN=C(N1CC1)OC
Rotational constants A, B, C (GHz): 2.258, 1.23522, 0.92225
Dipole moment mu (Debye): 2.2937
Isotropic polarizability alpha (Bohr^3): 83.58
HOMO energy (Hartree): -0.23
LUMO energy (Hartree): 0.0384
HOMO-LUMO gap (Hartree): 0.2684
Electronic spatial extent r2 (Bohr^2): 1374.6144
Zero-point vibrational energy (Hartree): 0.181073
Internal energy at 0 K (Hartree): -420.378857
Internal energy at 298.15 K (Hartree): -420.368565
Enthalpy at 298.15 K (Hartree): -420.367621
Free energy at 298.15 K (Hartree): -420.415249
Heat capacity at 298.15 K (cal/mol K): 36.07
Atomization energy at 0 K (kcal/mol): -1921.839183832
Atomization energy at 298.15 K (kcal/mol): -1934.044233882
Atomization enthalpy at 298.15 K (kcal/mol): -1945.89913391
Atomization free energy at 298.15 K (kcal/mol): -1781.433417573