Molecule SMILES: CC1C=CC(C)C1C#N
Rotational constants A, B, C (GHz): 2.17247, 1.63259, 1.14904
Dipole moment mu (Debye): 3.9084
Isotropic polarizability alpha (Bohr^3): 83.79
HOMO energy (Hartree): -0.2575
LUMO energy (Hartree): 0.0072
HOMO-LUMO gap (Hartree): 0.2648
Electronic spatial extent r2 (Bohr^2): 1138.5225
Zero-point vibrational energy (Hartree): 0.171394
Internal energy at 0 K (Hartree): -366.049005
Internal energy at 298.15 K (Hartree): -366.039951
Enthalpy at 298.15 K (Hartree): -366.039007
Free energy at 298.15 K (Hartree): -366.082585
Heat capacity at 298.15 K (cal/mol K): 34.092
Atomization energy at 0 K (kcal/mol): -2000.4767291851
Atomization energy at 298.15 K (kcal/mol): -2012.5713376511
Atomization enthalpy at 298.15 K (kcal/mol): -2023.833241674
Atomization free energy at 298.15 K (kcal/mol): -1865.5560190951