Molecule SMILES: CCC1(C)CNC(=O)N1
Rotational constants A, B, C (GHz): 2.49702, 1.26732, 1.10045
Dipole moment mu (Debye): 4.1002
Isotropic polarizability alpha (Bohr^3): 78.53
HOMO energy (Hartree): -0.2425
LUMO energy (Hartree): 0.0611
HOMO-LUMO gap (Hartree): 0.3036
Electronic spatial extent r2 (Bohr^2): 1229.3964
Zero-point vibrational energy (Hartree): 0.183661
Internal energy at 0 K (Hartree): -420.471795
Internal energy at 298.15 K (Hartree): -420.46249
Enthalpy at 298.15 K (Hartree): -420.461546
Free energy at 298.15 K (Hartree): -420.505527
Heat capacity at 298.15 K (cal/mol K): 35.699
Atomization energy at 0 K (kcal/mol): -1980.158615274
Atomization energy at 298.15 K (kcal/mol): -1992.9830167071
Atomization enthalpy at 298.15 K (kcal/mol): -2004.837916735
Atomization free energy at 298.15 K (kcal/mol): -1838.083675075