Molecule SMILES: C1CNC(=O)NC=C1
Rotational constants A, B, C (GHz): 3.62886, 1.942, 1.33038
Dipole moment mu (Debye): 3.0371
Isotropic polarizability alpha (Bohr^3): 68.05
HOMO energy (Hartree): -0.2126
LUMO energy (Hartree): 0.0163
HOMO-LUMO gap (Hartree): 0.229
Electronic spatial extent r2 (Bohr^2): 897.0684
Zero-point vibrational energy (Hartree): 0.134495
Internal energy at 0 K (Hartree): -379.974048
Internal energy at 298.15 K (Hartree): -379.967039
Enthalpy at 298.15 K (Hartree): -379.966095
Free energy at 298.15 K (Hartree): -380.005338
Heat capacity at 298.15 K (cal/mol K): 26.783
Atomization energy at 0 K (kcal/mol): -1572.351183827
Atomization energy at 298.15 K (kcal/mol): -1582.172954695
Atomization enthalpy at 298.15 K (kcal/mol): -1591.063502207
Atomization free energy at 298.15 K (kcal/mol): -1464.612908599