Molecule SMILES: CC1CC2CC1C2C#N
Rotational constants A, B, C (GHz): 3.20996, 1.23764, 1.10144
Dipole moment mu (Debye): 4.3863
Isotropic polarizability alpha (Bohr^3): 83.2
HOMO energy (Hartree): -0.2947
LUMO energy (Hartree): 0.0353
HOMO-LUMO gap (Hartree): 0.33
Electronic spatial extent r2 (Bohr^2): 1176.7736
Zero-point vibrational energy (Hartree): 0.17346
Internal energy at 0 K (Hartree): -366.026533
Internal energy at 298.15 K (Hartree): -366.018657
Enthalpy at 298.15 K (Hartree): -366.017713
Free energy at 298.15 K (Hartree): -366.058691
Heat capacity at 298.15 K (cal/mol K): 31.306
Atomization energy at 0 K (kcal/mol): -1986.375346937
Atomization energy at 298.15 K (kcal/mol): -1999.2091610051
Atomization enthalpy at 298.15 K (kcal/mol): -2010.471065028
Atomization free energy at 298.15 K (kcal/mol): -1850.5623190491