Molecule SMILES: CC(=O)C1(C)CC1C#N
Rotational constants A, B, C (GHz): 2.16144, 1.45611, 1.09921
Dipole moment mu (Debye): 4.0819
Isotropic polarizability alpha (Bohr^3): 77.62
HOMO energy (Hartree): -0.2569
LUMO energy (Hartree): -0.031
HOMO-LUMO gap (Hartree): 0.2259
Electronic spatial extent r2 (Bohr^2): 1164.8937
Zero-point vibrational energy (Hartree): 0.145458
Internal energy at 0 K (Hartree): -401.976994
Internal energy at 298.15 K (Hartree): -401.967491
Enthalpy at 298.15 K (Hartree): -401.966547
Free energy at 298.15 K (Hartree): -402.011356
Heat capacity at 298.15 K (cal/mol K): 34.64
Atomization energy at 0 K (kcal/mol): -1818.9559457371
Atomization energy at 298.15 K (kcal/mol): -1828.991069665
Atomization enthalpy at 298.15 K (kcal/mol): -1839.066981678
Atomization free energy at 298.15 K (kcal/mol): -1697.640885785