Molecule SMILES: CCC1=CNC(=O)C1
Rotational constants A, B, C (GHz): 4.99342, 1.24363, 1.0638
Dipole moment mu (Debye): 3.4375
Isotropic polarizability alpha (Bohr^3): 71.8
HOMO energy (Hartree): -0.2076
LUMO energy (Hartree): 0.002
HOMO-LUMO gap (Hartree): 0.2096
Electronic spatial extent r2 (Bohr^2): 1114.7817
Zero-point vibrational energy (Hartree): 0.142464
Internal energy at 0 K (Hartree): -363.91901
Internal energy at 298.15 K (Hartree): -363.911013
Enthalpy at 298.15 K (Hartree): -363.910069
Free energy at 298.15 K (Hartree): -363.951644
Heat capacity at 298.15 K (cal/mol K): 29.474
Atomization energy at 0 K (kcal/mol): -1686.418514829
Atomization energy at 298.15 K (kcal/mol): -1696.5094870581
Atomization enthalpy at 298.15 K (kcal/mol): -1705.993030575
Atomization free energy at 298.15 K (kcal/mol): -1573.14623773