Molecule SMILES: CC1CC1(C)C#N
Rotational constants A, B, C (GHz): 4.43403, 1.91736, 1.70847
Dipole moment mu (Debye): 4.334
Isotropic polarizability alpha (Bohr^3): 65.73
HOMO energy (Hartree): -0.2781
LUMO energy (Hartree): 0.0388
HOMO-LUMO gap (Hartree): 0.317
Electronic spatial extent r2 (Bohr^2): 801.1248
Zero-point vibrational energy (Hartree): 0.135987
Internal energy at 0 K (Hartree): -288.654408
Internal energy at 298.15 K (Hartree): -288.646651
Enthalpy at 298.15 K (Hartree): -288.645707
Free energy at 298.15 K (Hartree): -288.685864
Heat capacity at 298.15 K (cal/mol K): 28.097
Atomization energy at 0 K (kcal/mol): -1560.902282122
Atomization energy at 298.15 K (kcal/mol): -1570.2553037671
Atomization enthalpy at 298.15 K (kcal/mol): -1579.146478788
Atomization free energy at 298.15 K (kcal/mol): -1456.273941498