Molecule SMILES: O=C1CCC2NC2C1=O
Rotational constants A, B, C (GHz): 2.33641, 1.79987, 1.25657
Dipole moment mu (Debye): 5.5729
Isotropic polarizability alpha (Bohr^3): 69.37
HOMO energy (Hartree): -0.2301
LUMO energy (Hartree): -0.0619
HOMO-LUMO gap (Hartree): 0.1682
Electronic spatial extent r2 (Bohr^2): 1006.8769
Zero-point vibrational energy (Hartree): 0.125288
Internal energy at 0 K (Hartree): -437.892705
Internal energy at 298.15 K (Hartree): -437.885011
Enthalpy at 298.15 K (Hartree): -437.884067
Free energy at 298.15 K (Hartree): -437.925456
Heat capacity at 298.15 K (cal/mol K): 28.684
Atomization energy at 0 K (kcal/mol): -1629.730606787
Atomization energy at 298.15 K (kcal/mol): -1639.1231614991
Atomization enthalpy at 298.15 K (kcal/mol): -1648.013081502
Atomization free energy at 298.15 K (kcal/mol): -1520.519567936