Molecule SMILES: CCC#CC1CN1C
Rotational constants A, B, C (GHz): 5.37483, 0.86079, 0.78863
Dipole moment mu (Debye): 1.5323
Isotropic polarizability alpha (Bohr^3): 83.09
HOMO energy (Hartree): -0.2185
LUMO energy (Hartree): 0.0398
HOMO-LUMO gap (Hartree): 0.2582
Electronic spatial extent r2 (Bohr^2): 1503.8739
Zero-point vibrational energy (Hartree): 0.163973
Internal energy at 0 K (Hartree): -327.872951
Internal energy at 298.15 K (Hartree): -327.863581
Enthalpy at 298.15 K (Hartree): -327.862637
Free energy at 298.15 K (Hartree): -327.908244
Heat capacity at 298.15 K (cal/mol K): 32.921
Atomization energy at 0 K (kcal/mol): -1793.849310647
Atomization energy at 298.15 K (kcal/mol): -1804.8564460161
Atomization enthalpy at 298.15 K (kcal/mol): -1815.525981543
Atomization free energy at 298.15 K (kcal/mol): -1669.1306418791