Molecule SMILES: CCC1CN(C1)C(=O)N
Rotational constants A, B, C (GHz): 4.42484, 0.81598, 0.7219
Dipole moment mu (Debye): 3.8035
Isotropic polarizability alpha (Bohr^3): 80.79
HOMO energy (Hartree): -0.2316
LUMO energy (Hartree): 0.0571
HOMO-LUMO gap (Hartree): 0.2887
Electronic spatial extent r2 (Bohr^2): 1603.2646
Zero-point vibrational energy (Hartree): 0.182964
Internal energy at 0 K (Hartree): -420.439923
Internal energy at 298.15 K (Hartree): -420.430115
Enthalpy at 298.15 K (Hartree): -420.429171
Free energy at 298.15 K (Hartree): -420.475303
Heat capacity at 298.15 K (cal/mol K): 35.699
Atomization energy at 0 K (kcal/mol): -1960.1586484261
Atomization energy at 298.15 K (kcal/mol): -1972.6674128321
Atomization enthalpy at 298.15 K (kcal/mol): -1984.52231286
Atomization free energy at 298.15 K (kcal/mol): -1819.1178430591