Molecule SMILES: CN1CC1CC#CC#N
Rotational constants A, B, C (GHz): 4.28034, 0.68266, 0.62784
Dipole moment mu (Debye): 5.3771
Isotropic polarizability alpha (Bohr^3): 87.21
HOMO energy (Hartree): -0.2437
LUMO energy (Hartree): -0.0406
HOMO-LUMO gap (Hartree): 0.2031
Electronic spatial extent r2 (Bohr^2): 1730.6132
Zero-point vibrational energy (Hartree): 0.135062
Internal energy at 0 K (Hartree): -380.823662
Internal energy at 298.15 K (Hartree): -380.814412
Enthalpy at 298.15 K (Hartree): -380.813468
Free energy at 298.15 K (Hartree): -380.858807
Heat capacity at 298.15 K (cal/mol K): 32.798
Atomization energy at 0 K (kcal/mol): -1710.810417168
Atomization energy at 298.15 K (kcal/mol): -1720.1157481291
Atomization enthalpy at 298.15 K (kcal/mol): -1729.598664137
Atomization free energy at 298.15 K (kcal/mol): -1596.620094402