Molecule SMILES: CCC1CNC(=O)N1C
Rotational constants A, B, C (GHz): 2.77032, 1.22931, 0.95176
Dipole moment mu (Debye): 3.9421
Isotropic polarizability alpha (Bohr^3): 79.51
HOMO energy (Hartree): -0.2261
LUMO energy (Hartree): 0.0678
HOMO-LUMO gap (Hartree): 0.2938
Electronic spatial extent r2 (Bohr^2): 1301.882
Zero-point vibrational energy (Hartree): 0.183896
Internal energy at 0 K (Hartree): -420.466383
Internal energy at 298.15 K (Hartree): -420.456807
Enthalpy at 298.15 K (Hartree): -420.455863
Free energy at 298.15 K (Hartree): -420.500973
Heat capacity at 298.15 K (cal/mol K): 34.885
Atomization energy at 0 K (kcal/mol): -1976.762536566
Atomization energy at 298.15 K (kcal/mol): -1989.4168830601
Atomization enthalpy at 298.15 K (kcal/mol): -2001.2717830881
Atomization free energy at 298.15 K (kcal/mol): -1835.225999089