Molecule SMILES: CC1CNC(=O)N1
Rotational constants A, B, C (GHz): 5.03875, 2.28628, 1.86658
Dipole moment mu (Debye): 4.045
Isotropic polarizability alpha (Bohr^3): 57
HOMO energy (Hartree): -0.2446
LUMO energy (Hartree): 0.0632
HOMO-LUMO gap (Hartree): 0.3078
Electronic spatial extent r2 (Bohr^2): 707.6316
Zero-point vibrational energy (Hartree): 0.127728
Internal energy at 0 K (Hartree): -341.892484
Internal energy at 298.15 K (Hartree): -341.88592
Enthalpy at 298.15 K (Hartree): -341.884976
Free energy at 298.15 K (Hartree): -341.922752
Heat capacity at 298.15 K (cal/mol K): 24.681
Atomization energy at 0 K (kcal/mol): -1425.0170906991
Atomization energy at 298.15 K (kcal/mol): -1434.228922819
Atomization enthalpy at 298.15 K (kcal/mol): -1442.527101835
Atomization free energy at 298.15 K (kcal/mol): -1325.764619678