Molecule SMILES: CCC1=CC(CC1)C#N
Rotational constants A, B, C (GHz): 3.46105, 0.89094, 0.80619
Dipole moment mu (Debye): 4.6414
Isotropic polarizability alpha (Bohr^3): 86.5
HOMO energy (Hartree): -0.2524
LUMO energy (Hartree): 0.006
HOMO-LUMO gap (Hartree): 0.2584
Electronic spatial extent r2 (Bohr^2): 1491.7572
Zero-point vibrational energy (Hartree): 0.171734
Internal energy at 0 K (Hartree): -366.053597
Internal energy at 298.15 K (Hartree): -366.044432
Enthalpy at 298.15 K (Hartree): -366.043487
Free energy at 298.15 K (Hartree): -366.08822
Heat capacity at 298.15 K (cal/mol K): 33.575
Atomization energy at 0 K (kcal/mol): -2003.3582505131
Atomization energy at 298.15 K (kcal/mol): -2015.3832054801
Atomization enthalpy at 298.15 K (kcal/mol): -2026.644481994
Atomization free energy at 298.15 K (kcal/mol): -1869.0920323101