Molecule SMILES: CN1C2CC2N(C)C1=O
Rotational constants A, B, C (GHz): 2.32686, 1.90627, 1.15628
Dipole moment mu (Debye): 3.5485
Isotropic polarizability alpha (Bohr^3): 77.05
HOMO energy (Hartree): -0.216
LUMO energy (Hartree): 0.0635
HOMO-LUMO gap (Hartree): 0.2794
Electronic spatial extent r2 (Bohr^2): 1086.4865
Zero-point vibrational energy (Hartree): 0.160003
Internal energy at 0 K (Hartree): -419.238733
Internal energy at 298.15 K (Hartree): -419.229873
Enthalpy at 298.15 K (Hartree): -419.228929
Free energy at 298.15 K (Hartree): -419.272377
Heat capacity at 298.15 K (cal/mol K): 32.365
Atomization energy at 0 K (kcal/mol): -1834.25273263
Atomization energy at 298.15 K (kcal/mol): -1845.57927008
Atomization enthalpy at 298.15 K (kcal/mol): -1856.248178098
Atomization free energy at 298.15 K (kcal/mol): -1705.493533411