Molecule SMILES: CC1NCC2CN2C1=O
Rotational constants A, B, C (GHz): 2.5977, 1.74483, 1.16809
Dipole moment mu (Debye): 4.1319
Isotropic polarizability alpha (Bohr^3): 76.09
HOMO energy (Hartree): -0.2281
LUMO energy (Hartree): 0.0045
HOMO-LUMO gap (Hartree): 0.2325
Electronic spatial extent r2 (Bohr^2): 1072.7142
Zero-point vibrational energy (Hartree): 0.161072
Internal energy at 0 K (Hartree): -419.206917
Internal energy at 298.15 K (Hartree): -419.198836
Enthalpy at 298.15 K (Hartree): -419.197892
Free energy at 298.15 K (Hartree): -419.239396
Heat capacity at 298.15 K (cal/mol K): 31.287
Atomization energy at 0 K (kcal/mol): -1814.287906286
Atomization energy at 298.15 K (kcal/mol): -1826.103273247
Atomization enthalpy at 298.15 K (kcal/mol): -1836.772181265
Atomization free energy at 298.15 K (kcal/mol): -1684.797659082