Molecule SMILES: CCC1CN=C(N)C1=O
Rotational constants A, B, C (GHz): 2.87372, 1.27632, 0.93898
Dipole moment mu (Debye): 0.5672
Isotropic polarizability alpha (Bohr^3): 78.35
HOMO energy (Hartree): -0.2352
LUMO energy (Hartree): -0.0535
HOMO-LUMO gap (Hartree): 0.1818
Electronic spatial extent r2 (Bohr^2): 1266.8761
Zero-point vibrational energy (Hartree): 0.159861
Internal energy at 0 K (Hartree): -419.256633
Internal energy at 298.15 K (Hartree): -419.247449
Enthalpy at 298.15 K (Hartree): -419.246505
Free energy at 298.15 K (Hartree): -419.291058
Heat capacity at 298.15 K (cal/mol K): 34.025
Atomization energy at 0 K (kcal/mol): -1845.4851437301
Atomization energy at 298.15 K (kcal/mol): -1856.6083682641
Atomization enthalpy at 298.15 K (kcal/mol): -1867.2772762821
Atomization free energy at 298.15 K (kcal/mol): -1717.2160290401