Molecule SMILES: N=C1CC2(CN3CC23)O1
Rotational constants A, B, C (GHz): 5.04367, 1.10401, 1.06125
Dipole moment mu (Debye): 2.1943
Isotropic polarizability alpha (Bohr^3): 73.96
HOMO energy (Hartree): -0.2478
LUMO energy (Hartree): 0.0229
HOMO-LUMO gap (Hartree): 0.2707
Electronic spatial extent r2 (Bohr^2): 1149.9428
Zero-point vibrational energy (Hartree): 0.136702
Internal energy at 0 K (Hartree): -417.956456
Internal energy at 298.15 K (Hartree): -417.949151
Enthalpy at 298.15 K (Hartree): -417.948206
Free energy at 298.15 K (Hartree): -417.988375
Heat capacity at 298.15 K (cal/mol K): 28.75
Atomization energy at 0 K (kcal/mol): -1657.463994551
Atomization energy at 298.15 K (kcal/mol): -1667.989203008
Atomization enthalpy at 298.15 K (kcal/mol): -1677.471491507
Atomization free energy at 298.15 K (kcal/mol): -1540.993304079