Molecule SMILES: CN1C2CC2NCC1=O
Rotational constants A, B, C (GHz): 2.50525, 1.73276, 1.162
Dipole moment mu (Debye): 3.4221
Isotropic polarizability alpha (Bohr^3): 75.89
HOMO energy (Hartree): -0.2065
LUMO energy (Hartree): 0.0293
HOMO-LUMO gap (Hartree): 0.2359
Electronic spatial extent r2 (Bohr^2): 1077.7192
Zero-point vibrational energy (Hartree): 0.161677
Internal energy at 0 K (Hartree): -419.215533
Internal energy at 298.15 K (Hartree): -419.207322
Enthalpy at 298.15 K (Hartree): -419.206378
Free energy at 298.15 K (Hartree): -419.248328
Heat capacity at 298.15 K (cal/mol K): 31.475
Atomization energy at 0 K (kcal/mol): -1819.69452383
Atomization energy at 298.15 K (kcal/mol): -1831.428314621
Atomization enthalpy at 298.15 K (kcal/mol): -1842.097222639
Atomization free energy at 298.15 K (kcal/mol): -1690.40256947