Molecule SMILES: CC1C(C)C(=O)C1C#N
Rotational constants A, B, C (GHz): 2.48503, 1.36979, 1.03252
Dipole moment mu (Debye): 5.3629
Isotropic polarizability alpha (Bohr^3): 77.09
HOMO energy (Hartree): -0.2626
LUMO energy (Hartree): -0.0408
HOMO-LUMO gap (Hartree): 0.2218
Electronic spatial extent r2 (Bohr^2): 1188.8367
Zero-point vibrational energy (Hartree): 0.146006
Internal energy at 0 K (Hartree): -401.978143
Internal energy at 298.15 K (Hartree): -401.968813
Enthalpy at 298.15 K (Hartree): -401.967868
Free energy at 298.15 K (Hartree): -402.012478
Heat capacity at 298.15 K (cal/mol K): 33.696
Atomization energy at 0 K (kcal/mol): -1819.6769535781
Atomization energy at 298.15 K (kcal/mol): -1829.8206365631
Atomization enthalpy at 298.15 K (kcal/mol): -1839.895921067
Atomization free energy at 298.15 K (kcal/mol): -1698.344950883