Molecule SMILES: CCC1CN=C(N1)C=O
Rotational constants A, B, C (GHz): 2.60689, 1.17249, 0.88112
Dipole moment mu (Debye): 2.8264
Isotropic polarizability alpha (Bohr^3): 78.78
HOMO energy (Hartree): -0.2298
LUMO energy (Hartree): -0.0667
HOMO-LUMO gap (Hartree): 0.1631
Electronic spatial extent r2 (Bohr^2): 1341.3701
Zero-point vibrational energy (Hartree): 0.159591
Internal energy at 0 K (Hartree): -419.237359
Internal energy at 298.15 K (Hartree): -419.228359
Enthalpy at 298.15 K (Hartree): -419.227415
Free energy at 298.15 K (Hartree): -419.271619
Heat capacity at 298.15 K (cal/mol K): 32.768
Atomization energy at 0 K (kcal/mol): -1833.3905352641
Atomization energy at 298.15 K (kcal/mol): -1844.6292214541
Atomization enthalpy at 298.15 K (kcal/mol): -1855.2981294721
Atomization free energy at 298.15 K (kcal/mol): -1705.017881589