Molecule SMILES: N#CC1CC=CC1C#N
Rotational constants A, B, C (GHz): 2.14533, 1.73202, 1.09172
Dipole moment mu (Debye): 6.4891
Isotropic polarizability alpha (Bohr^3): 74.2
HOMO energy (Hartree): -0.288
LUMO energy (Hartree): -0.0246
HOMO-LUMO gap (Hartree): 0.2634
Electronic spatial extent r2 (Bohr^2): 1076.8438
Zero-point vibrational energy (Hartree): 0.114087
Internal energy at 0 K (Hartree): -379.705943
Internal energy at 298.15 K (Hartree): -379.698059
Enthalpy at 298.15 K (Hartree): -379.697115
Free energy at 298.15 K (Hartree): -379.738912
Heat capacity at 298.15 K (cal/mol K): 28.696
Atomization energy at 0 K (kcal/mol): -1637.283305111
Atomization energy at 298.15 K (kcal/mol): -1645.6687078781
Atomization enthalpy at 298.15 K (kcal/mol): -1653.965631876
Atomization free energy at 298.15 K (kcal/mol): -1535.0984845331