Molecule SMILES: CN1CC(C1)NC(=O)N
Rotational constants A, B, C (GHz): 5.1312, 0.7198, 0.7014
Dipole moment mu (Debye): 4.0384
Isotropic polarizability alpha (Bohr^3): 78.56
HOMO energy (Hartree): -0.2173
LUMO energy (Hartree): 0.0561
HOMO-LUMO gap (Hartree): 0.2734
Electronic spatial extent r2 (Bohr^2): 1665.1985
Zero-point vibrational energy (Hartree): 0.17118
Internal energy at 0 K (Hartree): -436.479312
Internal energy at 298.15 K (Hartree): -436.469669
Enthalpy at 298.15 K (Hartree): -436.468725
Free energy at 298.15 K (Hartree): -436.514665
Heat capacity at 298.15 K (cal/mol K): 35.333
Atomization energy at 0 K (kcal/mol): -1836.271429083
Atomization energy at 298.15 K (kcal/mol): -1847.9945522211
Atomization enthalpy at 298.15 K (kcal/mol): -1859.256456244
Atomization free energy at 298.15 K (kcal/mol): -1701.59105494