Molecule SMILES: CC1(C)C(CC1=O)C#N
Rotational constants A, B, C (GHz): 2.59885, 1.2965, 1.09334
Dipole moment mu (Debye): 2.1156
Isotropic polarizability alpha (Bohr^3): 76.86
HOMO energy (Hartree): -0.2573
LUMO energy (Hartree): -0.0381
HOMO-LUMO gap (Hartree): 0.2192
Electronic spatial extent r2 (Bohr^2): 1161.1376
Zero-point vibrational energy (Hartree): 0.145359
Internal energy at 0 K (Hartree): -401.982036
Internal energy at 298.15 K (Hartree): -401.97262
Enthalpy at 298.15 K (Hartree): -401.971675
Free energy at 298.15 K (Hartree): -402.016263
Heat capacity at 298.15 K (cal/mol K): 34.291
Atomization energy at 0 K (kcal/mol): -1822.1198461151
Atomization energy at 298.15 K (kcal/mol): -1832.2095633261
Atomization enthalpy at 298.15 K (kcal/mol): -1842.28484783
Atomization free energy at 298.15 K (kcal/mol): -1700.7200724481