Molecule SMILES: C#CCC12CN3C1CC23
Rotational constants A, B, C (GHz): 3.69261, 1.20439, 1.10952
Dipole moment mu (Debye): 1.5475
Isotropic polarizability alpha (Bohr^3): 81.4
HOMO energy (Hartree): -0.2291
LUMO energy (Hartree): 0.0495
HOMO-LUMO gap (Hartree): 0.2786
Electronic spatial extent r2 (Bohr^2): 1142.8529
Zero-point vibrational energy (Hartree): 0.147013
Internal energy at 0 K (Hartree): -364.67784
Internal energy at 298.15 K (Hartree): -364.670044
Enthalpy at 298.15 K (Hartree): -364.6691
Free energy at 298.15 K (Hartree): -364.710466
Heat capacity at 298.15 K (cal/mol K): 30.602
Atomization energy at 0 K (kcal/mol): -1767.909971114
Atomization energy at 298.15 K (kcal/mol): -1779.0168804141
Atomization enthalpy at 298.15 K (kcal/mol): -1789.092792427
Atomization free energy at 298.15 K (kcal/mol): -1645.7615792101