Molecule SMILES: CC(C#N)C1CC2CC12
Rotational constants A, B, C (GHz): 2.80625, 1.22483, 0.95741
Dipole moment mu (Debye): 4.0427
Isotropic polarizability alpha (Bohr^3): 82.52
HOMO energy (Hartree): -0.2669
LUMO energy (Hartree): 0.039
HOMO-LUMO gap (Hartree): 0.3059
Electronic spatial extent r2 (Bohr^2): 1268.4919
Zero-point vibrational energy (Hartree): 0.171483
Internal energy at 0 K (Hartree): -366.00318
Internal energy at 298.15 K (Hartree): -365.994439
Enthalpy at 298.15 K (Hartree): -365.993494
Free energy at 298.15 K (Hartree): -366.036825
Heat capacity at 298.15 K (cal/mol K): 33.109
Atomization energy at 0 K (kcal/mol): -1971.72112926
Atomization energy at 298.15 K (kcal/mol): -1984.0121480431
Atomization enthalpy at 298.15 K (kcal/mol): -1995.273424557
Atomization free energy at 298.15 K (kcal/mol): -1836.841207255