Molecule SMILES: CN1CC2NC2C1=O
Rotational constants A, B, C (GHz): 3.40951, 2.19855, 1.49955
Dipole moment mu (Debye): 4.0554
Isotropic polarizability alpha (Bohr^3): 65.62
HOMO energy (Hartree): -0.2321
LUMO energy (Hartree): 0.0215
HOMO-LUMO gap (Hartree): 0.2537
Electronic spatial extent r2 (Bohr^2): 843.1565
Zero-point vibrational energy (Hartree): 0.132632
Internal energy at 0 K (Hartree): -379.934648
Internal energy at 298.15 K (Hartree): -379.927536
Enthalpy at 298.15 K (Hartree): -379.926592
Free energy at 298.15 K (Hartree): -379.965954
Heat capacity at 298.15 K (cal/mol K): 26.458
Atomization energy at 0 K (kcal/mol): -1547.627329227
Atomization energy at 298.15 K (kcal/mol): -1557.384466668
Atomization enthalpy at 298.15 K (kcal/mol): -1566.27501418
Atomization free energy at 298.15 K (kcal/mol): -1439.899094143