Molecule SMILES: CC1CC(C=O)C1C#N
Rotational constants A, B, C (GHz): 2.45818, 1.25936, 0.93395
Dipole moment mu (Debye): 4.436
Isotropic polarizability alpha (Bohr^3): 77.07
HOMO energy (Hartree): -0.2581
LUMO energy (Hartree): -0.0394
HOMO-LUMO gap (Hartree): 0.2188
Electronic spatial extent r2 (Bohr^2): 1262.6959
Zero-point vibrational energy (Hartree): 0.146456
Internal energy at 0 K (Hartree): -401.965016
Internal energy at 298.15 K (Hartree): -401.95584
Enthalpy at 298.15 K (Hartree): -401.954896
Free energy at 298.15 K (Hartree): -401.999659
Heat capacity at 298.15 K (cal/mol K): 32.787
Atomization energy at 0 K (kcal/mol): -1811.4396429351
Atomization energy at 298.15 K (kcal/mol): -1821.6799623061
Atomization enthalpy at 298.15 K (kcal/mol): -1831.755874319
Atomization free energy at 298.15 K (kcal/mol): -1690.3009130121