Molecule SMILES: CC1C(CC=O)C1C#N
Rotational constants A, B, C (GHz): 2.32281, 1.10734, 0.8882
Dipole moment mu (Debye): 4.3877
Isotropic polarizability alpha (Bohr^3): 77.47
HOMO energy (Hartree): -0.2563
LUMO energy (Hartree): -0.0293
HOMO-LUMO gap (Hartree): 0.227
Electronic spatial extent r2 (Bohr^2): 1342.3249
Zero-point vibrational energy (Hartree): 0.145695
Internal energy at 0 K (Hartree): -401.96361
Internal energy at 298.15 K (Hartree): -401.953952
Enthalpy at 298.15 K (Hartree): -401.953008
Free energy at 298.15 K (Hartree): -401.999358
Heat capacity at 298.15 K (cal/mol K): 33.621
Atomization energy at 0 K (kcal/mol): -1810.5573652811
Atomization energy at 298.15 K (kcal/mol): -1820.4952253141
Atomization enthalpy at 298.15 K (kcal/mol): -1830.571137327
Atomization free energy at 298.15 K (kcal/mol): -1690.112032803