Molecule SMILES: CCC1(CCC=C1)C#N
Rotational constants A, B, C (GHz): 2.25937, 1.40401, 1.14201
Dipole moment mu (Debye): 4.2253
Isotropic polarizability alpha (Bohr^3): 84.41
HOMO energy (Hartree): -0.2617
LUMO energy (Hartree): -0.0012
HOMO-LUMO gap (Hartree): 0.2604
Electronic spatial extent r2 (Bohr^2): 1190.2817
Zero-point vibrational energy (Hartree): 0.17161
Internal energy at 0 K (Hartree): -366.04798
Internal energy at 298.15 K (Hartree): -366.038974
Enthalpy at 298.15 K (Hartree): -366.03803
Free energy at 298.15 K (Hartree): -366.081708
Heat capacity at 298.15 K (cal/mol K): 33.809
Atomization energy at 0 K (kcal/mol): -1999.8335324601
Atomization energy at 298.15 K (kcal/mol): -2011.9582613581
Atomization enthalpy at 298.15 K (kcal/mol): -2023.220165381
Atomization free energy at 298.15 K (kcal/mol): -1865.0056937021