Molecule SMILES: CC1C(C)(C)C1(N)C#N
Rotational constants A, B, C (GHz): 2.03043, 1.42751, 1.18319
Dipole moment mu (Debye): 3.3641
Isotropic polarizability alpha (Bohr^3): 84.6
HOMO energy (Hartree): -0.2626
LUMO energy (Hartree): 0.0334
HOMO-LUMO gap (Hartree): 0.296
Electronic spatial extent r2 (Bohr^2): 1203.2606
Zero-point vibrational energy (Hartree): 0.180641
Internal energy at 0 K (Hartree): -383.281675
Internal energy at 298.15 K (Hartree): -383.27105
Enthalpy at 298.15 K (Hartree): -383.270106
Free energy at 298.15 K (Hartree): -383.316401
Heat capacity at 298.15 K (cal/mol K): 39.233
Atomization energy at 0 K (kcal/mol): -1997.5324569571
Atomization energy at 298.15 K (kcal/mol): -2009.5291740191
Atomization enthalpy at 298.15 K (kcal/mol): -2021.384074047
Atomization free energy at 298.15 K (kcal/mol): -1856.3372843761