Molecule SMILES: CC#CC1CC1(C)C#N
Rotational constants A, B, C (GHz): 3.91767, 0.77902, 0.75636
Dipole moment mu (Debye): 4.6084
Isotropic polarizability alpha (Bohr^3): 88.7
HOMO energy (Hartree): -0.2484
LUMO energy (Hartree): 0.0136
HOMO-LUMO gap (Hartree): 0.2619
Electronic spatial extent r2 (Bohr^2): 1576.1855
Zero-point vibrational energy (Hartree): 0.145392
Internal energy at 0 K (Hartree): -364.80103
Internal energy at 298.15 K (Hartree): -364.790848
Enthalpy at 298.15 K (Hartree): -364.789904
Free energy at 298.15 K (Hartree): -364.838889
Heat capacity at 298.15 K (cal/mol K): 35.361
Atomization energy at 0 K (kcal/mol): -1845.2128048241
Atomization energy at 298.15 K (kcal/mol): -1854.8224776501
Atomization enthalpy at 298.15 K (kcal/mol): -1864.898389663
Atomization free energy at 298.15 K (kcal/mol): -1726.3481675171