Molecule SMILES: CCC1(C)N=CNC1=O
Rotational constants A, B, C (GHz): 2.43447, 1.47291, 1.22359
Dipole moment mu (Debye): 2.3066
Isotropic polarizability alpha (Bohr^3): 76.26
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): -0.0133
HOMO-LUMO gap (Hartree): 0.2294
Electronic spatial extent r2 (Bohr^2): 1116.8254
Zero-point vibrational energy (Hartree): 0.159376
Internal energy at 0 K (Hartree): -419.268778
Internal energy at 298.15 K (Hartree): -419.259706
Enthalpy at 298.15 K (Hartree): -419.258762
Free energy at 298.15 K (Hartree): -419.302386
Heat capacity at 298.15 K (cal/mol K): 33.801
Atomization energy at 0 K (kcal/mol): -1853.106240535
Atomization energy at 298.15 K (kcal/mol): -1864.299746077
Atomization enthalpy at 298.15 K (kcal/mol): -1874.968654095
Atomization free energy at 298.15 K (kcal/mol): -1724.3244509921