Molecule SMILES: CNC(=O)NCC1CC1
Rotational constants A, B, C (GHz): 5.62303, 0.63541, 0.58824
Dipole moment mu (Debye): 3.5983
Isotropic polarizability alpha (Bohr^3): 82.02
HOMO energy (Hartree): -0.2363
LUMO energy (Hartree): 0.0672
HOMO-LUMO gap (Hartree): 0.3035
Electronic spatial extent r2 (Bohr^2): 1925.1185
Zero-point vibrational energy (Hartree): 0.182368
Internal energy at 0 K (Hartree): -420.432007
Internal energy at 298.15 K (Hartree): -420.421544
Enthalpy at 298.15 K (Hartree): -420.420599
Free energy at 298.15 K (Hartree): -420.469134
Heat capacity at 298.15 K (cal/mol K): 36.689
Atomization energy at 0 K (kcal/mol): -1955.191287182
Atomization energy at 298.15 K (kcal/mol): -1967.289033193
Atomization enthalpy at 298.15 K (kcal/mol): -1979.143305712
Atomization free energy at 298.15 K (kcal/mol): -1815.246740038