Molecule SMILES: CN1C(=O)NC2CC12C
Rotational constants A, B, C (GHz): 2.53047, 1.72603, 1.21982
Dipole moment mu (Debye): 3.8464
Isotropic polarizability alpha (Bohr^3): 75.67
HOMO energy (Hartree): -0.222
LUMO energy (Hartree): 0.0571
HOMO-LUMO gap (Hartree): 0.2791
Electronic spatial extent r2 (Bohr^2): 1063.1793
Zero-point vibrational energy (Hartree): 0.159989
Internal energy at 0 K (Hartree): -419.246657
Internal energy at 298.15 K (Hartree): -419.237969
Enthalpy at 298.15 K (Hartree): -419.237025
Free energy at 298.15 K (Hartree): -419.279582
Heat capacity at 298.15 K (cal/mol K): 33.101
Atomization energy at 0 K (kcal/mol): -1839.225113946
Atomization energy at 298.15 K (kcal/mol): -1850.659582944
Atomization enthalpy at 298.15 K (kcal/mol): -1861.328490962
Atomization free energy at 298.15 K (kcal/mol): -1710.014735756