Molecule SMILES: CC1C(CC=C1C)C#N
Rotational constants A, B, C (GHz): 2.83923, 1.20759, 0.91814
Dipole moment mu (Debye): 4.2932
Isotropic polarizability alpha (Bohr^3): 85.78
HOMO energy (Hartree): -0.2467
LUMO energy (Hartree): 0.0132
HOMO-LUMO gap (Hartree): 0.2599
Electronic spatial extent r2 (Bohr^2): 1301.9869
Zero-point vibrational energy (Hartree): 0.171063
Internal energy at 0 K (Hartree): -366.05754
Internal energy at 298.15 K (Hartree): -366.048348
Enthalpy at 298.15 K (Hartree): -366.047404
Free energy at 298.15 K (Hartree): -366.091468
Heat capacity at 298.15 K (cal/mol K): 34.34
Atomization energy at 0 K (kcal/mol): -2005.8325185001
Atomization energy at 298.15 K (kcal/mol): -2017.8405307241
Atomization enthalpy at 298.15 K (kcal/mol): -2029.102434747
Atomization free energy at 298.15 K (kcal/mol): -1871.1301815421