Molecule SMILES: CCC1NC(=O)NC=C1
Rotational constants A, B, C (GHz): 2.57749, 1.32812, 0.95079
Dipole moment mu (Debye): 3.3111
Isotropic polarizability alpha (Bohr^3): 78.49
HOMO energy (Hartree): -0.2111
LUMO energy (Hartree): 0.0145
HOMO-LUMO gap (Hartree): 0.2256
Electronic spatial extent r2 (Bohr^2): 1258.2208
Zero-point vibrational energy (Hartree): 0.161113
Internal energy at 0 K (Hartree): -419.270818
Internal energy at 298.15 K (Hartree): -419.261951
Enthalpy at 298.15 K (Hartree): -419.261007
Free energy at 298.15 K (Hartree): -419.305024
Heat capacity at 298.15 K (cal/mol K): 33.155
Atomization energy at 0 K (kcal/mol): -1854.3863588951
Atomization energy at 298.15 K (kcal/mol): -1865.708503782
Atomization enthalpy at 298.15 K (kcal/mol): -1876.3774118
Atomization free energy at 298.15 K (kcal/mol): -1725.979819734