Molecule SMILES: CCC#CC1C2CN1C2
Rotational constants A, B, C (GHz): 5.85414, 0.68343, 0.6647
Dipole moment mu (Debye): 1.7336
Isotropic polarizability alpha (Bohr^3): 91.39
HOMO energy (Hartree): -0.2248
LUMO energy (Hartree): 0.0335
HOMO-LUMO gap (Hartree): 0.2583
Electronic spatial extent r2 (Bohr^2): 1780.3579
Zero-point vibrational energy (Hartree): 0.171338
Internal energy at 0 K (Hartree): -365.906389
Internal energy at 298.15 K (Hartree): -365.897543
Enthalpy at 298.15 K (Hartree): -365.896599
Free energy at 298.15 K (Hartree): -365.941586
Heat capacity at 298.15 K (cal/mol K): 32.646
Atomization energy at 0 K (kcal/mol): -1910.9839056411
Atomization energy at 298.15 K (kcal/mol): -1923.2090359791
Atomization enthalpy at 298.15 K (kcal/mol): -1934.470940002
Atomization free energy at 298.15 K (kcal/mol): -1777.077877604