Molecule SMILES: CN1CC1C1NCC1=O
Rotational constants A, B, C (GHz): 2.87293, 1.26544, 1.06025
Dipole moment mu (Debye): 2.5406
Isotropic polarizability alpha (Bohr^3): 76.46
HOMO energy (Hartree): -0.2232
LUMO energy (Hartree): -0.0324
HOMO-LUMO gap (Hartree): 0.1908
Electronic spatial extent r2 (Bohr^2): 1193.7228
Zero-point vibrational energy (Hartree): 0.158641
Internal energy at 0 K (Hartree): -419.15699
Internal energy at 298.15 K (Hartree): -419.148198
Enthalpy at 298.15 K (Hartree): -419.147254
Free energy at 298.15 K (Hartree): -419.190885
Heat capacity at 298.15 K (cal/mol K): 32.612
Atomization energy at 0 K (kcal/mol): -1782.958264443
Atomization energy at 298.15 K (kcal/mol): -1794.327472505
Atomization enthalpy at 298.15 K (kcal/mol): -1804.996380523
Atomization free energy at 298.15 K (kcal/mol): -1654.356569983