Molecule SMILES: C#CCC12CC3CN1C23
Rotational constants A, B, C (GHz): 3.86306, 1.1553, 1.13599
Dipole moment mu (Debye): 1.9154
Isotropic polarizability alpha (Bohr^3): 80.4
HOMO energy (Hartree): -0.238
LUMO energy (Hartree): 0.0536
HOMO-LUMO gap (Hartree): 0.2917
Electronic spatial extent r2 (Bohr^2): 1147.0842
Zero-point vibrational energy (Hartree): 0.1476
Internal energy at 0 K (Hartree): -364.709443
Internal energy at 298.15 K (Hartree): -364.701678
Enthalpy at 298.15 K (Hartree): -364.700733
Free energy at 298.15 K (Hartree): -364.742029
Heat capacity at 298.15 K (cal/mol K): 30.544
Atomization energy at 0 K (kcal/mol): -1787.7411380411
Atomization energy at 298.15 K (kcal/mol): -1798.8675001201
Atomization enthalpy at 298.15 K (kcal/mol): -1808.942784624
Atomization free energy at 298.15 K (kcal/mol): -1665.5676457771