Molecule SMILES: CC1C=CC2(CN2)C1=O
Rotational constants A, B, C (GHz): 2.88485, 1.4937, 1.1288
Dipole moment mu (Debye): 3.7632
Isotropic polarizability alpha (Bohr^3): 79.78
HOMO energy (Hartree): -0.2312
LUMO energy (Hartree): -0.0244
HOMO-LUMO gap (Hartree): 0.2067
Electronic spatial extent r2 (Bohr^2): 1111.5597
Zero-point vibrational energy (Hartree): 0.1478
Internal energy at 0 K (Hartree): -401.953322
Internal energy at 298.15 K (Hartree): -401.945051
Enthalpy at 298.15 K (Hartree): -401.944107
Free energy at 298.15 K (Hartree): -401.986318
Heat capacity at 298.15 K (cal/mol K): 31.448
Atomization energy at 0 K (kcal/mol): -1804.1015526891
Atomization energy at 298.15 K (kcal/mol): -1814.9097677051
Atomization enthalpy at 298.15 K (kcal/mol): -1824.985679718
Atomization free energy at 298.15 K (kcal/mol): -1681.9293154431