Molecule SMILES: CC#CC12CN1CC2
Rotational constants A, B, C (GHz): 5.7364, 1.09559, 1.01804
Dipole moment mu (Debye): 1.5764
Isotropic polarizability alpha (Bohr^3): 80.07
HOMO energy (Hartree): -0.2224
LUMO energy (Hartree): 0.0278
HOMO-LUMO gap (Hartree): 0.2502
Electronic spatial extent r2 (Bohr^2): 1205.5657
Zero-point vibrational energy (Hartree): 0.141741
Internal energy at 0 K (Hartree): -326.658603
Internal energy at 298.15 K (Hartree): -326.650435
Enthalpy at 298.15 K (Hartree): -326.649491
Free energy at 298.15 K (Hartree): -326.692786
Heat capacity at 298.15 K (cal/mol K): 29.261
Atomization energy at 0 K (kcal/mol): -1659.6866314291
Atomization energy at 298.15 K (kcal/mol): -1669.6709271281
Atomization enthalpy at 298.15 K (kcal/mol): -1679.154470645
Atomization free energy at 298.15 K (kcal/mol): -1547.6423894431