Molecule SMILES: C1CC1N2C=CCC2=O
Rotational constants A, B, C (GHz): 3.07713, 1.33625, 1.01332
Dipole moment mu (Debye): 3.1223
Isotropic polarizability alpha (Bohr^3): 79.64
HOMO energy (Hartree): -0.2038
LUMO energy (Hartree): -0.0014
HOMO-LUMO gap (Hartree): 0.2024
Electronic spatial extent r2 (Bohr^2): 1185.4991
Zero-point vibrational energy (Hartree): 0.148278
Internal energy at 0 K (Hartree): -401.975707
Internal energy at 298.15 K (Hartree): -401.967684
Enthalpy at 298.15 K (Hartree): -401.966739
Free energy at 298.15 K (Hartree): -402.008864
Heat capacity at 298.15 K (cal/mol K): 30.611
Atomization energy at 0 K (kcal/mol): -1818.1483416541
Atomization energy at 298.15 K (kcal/mol): -1829.1121789021
Atomization enthalpy at 298.15 K (kcal/mol): -1839.187463406
Atomization free energy at 298.15 K (kcal/mol): -1696.0771333571