Molecule SMILES: CC1CC(C1)C#N
Rotational constants A, B, C (GHz): 8.13555, 1.47874, 1.38975
Dipole moment mu (Debye): 4.3248
Isotropic polarizability alpha (Bohr^3): 65.32
HOMO energy (Hartree): -0.3031
LUMO energy (Hartree): 0.0307
HOMO-LUMO gap (Hartree): 0.3338
Electronic spatial extent r2 (Bohr^2): 884.2992
Zero-point vibrational energy (Hartree): 0.1375
Internal energy at 0 K (Hartree): -288.653294
Internal energy at 298.15 K (Hartree): -288.646192
Enthalpy at 298.15 K (Hartree): -288.645248
Free energy at 298.15 K (Hartree): -288.684412
Heat capacity at 298.15 K (cal/mol K): 25.976
Atomization energy at 0 K (kcal/mol): -1560.2032370961
Atomization energy at 298.15 K (kcal/mol): -1569.967277136
Atomization enthalpy at 298.15 K (kcal/mol): -1578.858452157
Atomization free energy at 298.15 K (kcal/mol): -1455.3627984301