Molecule SMILES: CN1CC(C1)N=COC
Rotational constants A, B, C (GHz): 3.24494, 0.85719, 0.76205
Dipole moment mu (Debye): 2.7213
Isotropic polarizability alpha (Bohr^3): 83.94
HOMO energy (Hartree): -0.2188
LUMO energy (Hartree): 0.0168
HOMO-LUMO gap (Hartree): 0.2355
Electronic spatial extent r2 (Bohr^2): 1589.2753
Zero-point vibrational energy (Hartree): 0.180905
Internal energy at 0 K (Hartree): -420.365859
Internal energy at 298.15 K (Hartree): -420.355641
Enthalpy at 298.15 K (Hartree): -420.354697
Free energy at 298.15 K (Hartree): -420.402682
Heat capacity at 298.15 K (cal/mol K): 35.35
Atomization energy at 0 K (kcal/mol): -1913.68282185
Atomization energy at 298.15 K (kcal/mol): -1925.9343075661
Atomization enthalpy at 298.15 K (kcal/mol): -1937.789207594
Atomization free energy at 298.15 K (kcal/mol): -1773.5475119701