Molecule SMILES: CC1CC(C)(C1)C#N
Rotational constants A, B, C (GHz): 3.48149, 1.44112, 1.23413
Dipole moment mu (Debye): 4.0472
Isotropic polarizability alpha (Bohr^3): 75.91
HOMO energy (Hartree): -0.3004
LUMO energy (Hartree): 0.0397
HOMO-LUMO gap (Hartree): 0.3401
Electronic spatial extent r2 (Bohr^2): 1064.012
Zero-point vibrational energy (Hartree): 0.164901
Internal energy at 0 K (Hartree): -327.945925
Internal energy at 298.15 K (Hartree): -327.937335
Enthalpy at 298.15 K (Hartree): -327.936391
Free energy at 298.15 K (Hartree): -327.978761
Heat capacity at 298.15 K (cal/mol K): 32.084
Atomization energy at 0 K (kcal/mol): -1839.641152413
Atomization energy at 298.15 K (kcal/mol): -1851.1377448021
Atomization enthalpy at 298.15 K (kcal/mol): -1861.807280329
Atomization free energy at 298.15 K (kcal/mol): -1713.3806940321