Molecule SMILES: CC(O)C1C=CC2CN12
Rotational constants A, B, C (GHz): 3.12268, 1.3401, 1.0453
Dipole moment mu (Debye): 2.4069
Isotropic polarizability alpha (Bohr^3): 79.75
HOMO energy (Hartree): -0.2273
LUMO energy (Hartree): 0.0034
HOMO-LUMO gap (Hartree): 0.2307
Electronic spatial extent r2 (Bohr^2): 1179.7011
Zero-point vibrational energy (Hartree): 0.171459
Internal energy at 0 K (Hartree): -403.124843
Internal energy at 298.15 K (Hartree): -403.116453
Enthalpy at 298.15 K (Hartree): -403.115509
Free energy at 298.15 K (Hartree): -403.157671
Heat capacity at 298.15 K (cal/mol K): 33.014
Atomization energy at 0 K (kcal/mol): -1911.3899039641
Atomization energy at 298.15 K (kcal/mol): -1923.900550897
Atomization enthalpy at 298.15 K (kcal/mol): -1935.16245492
Atomization free energy at 298.15 K (kcal/mol): -1775.741283434