Molecule SMILES: CN1CC1(CC#C)C#C
Rotational constants A, B, C (GHz): 1.85728, 1.60888, 1.05655
Dipole moment mu (Debye): 1.4502
Isotropic polarizability alpha (Bohr^3): 84.29
HOMO energy (Hartree): -0.2344
LUMO energy (Hartree): 0.0355
HOMO-LUMO gap (Hartree): 0.2699
Electronic spatial extent r2 (Bohr^2): 1200.744
Zero-point vibrational energy (Hartree): 0.143649
Internal energy at 0 K (Hartree): -364.705461
Internal energy at 298.15 K (Hartree): -364.69567
Enthalpy at 298.15 K (Hartree): -364.694726
Free energy at 298.15 K (Hartree): -364.739918
Heat capacity at 298.15 K (cal/mol K): 36.425
Atomization energy at 0 K (kcal/mol): -1785.242397203
Atomization energy at 298.15 K (kcal/mol): -1795.0974260481
Atomization enthalpy at 298.15 K (kcal/mol): -1805.173338061
Atomization free energy at 298.15 K (kcal/mol): -1664.242974278