Molecule SMILES: C#CC1CN2CC=CC12
Rotational constants A, B, C (GHz): 3.3178, 1.37995, 1.16105
Dipole moment mu (Debye): 0.845
Isotropic polarizability alpha (Bohr^3): 82.54
HOMO energy (Hartree): -0.2193
LUMO energy (Hartree): 0.0143
HOMO-LUMO gap (Hartree): 0.2336
Electronic spatial extent r2 (Bohr^2): 1089.939
Zero-point vibrational energy (Hartree): 0.148708
Internal energy at 0 K (Hartree): -364.758924
Internal energy at 298.15 K (Hartree): -364.751282
Enthalpy at 298.15 K (Hartree): -364.750338
Free energy at 298.15 K (Hartree): -364.791152
Heat capacity at 298.15 K (cal/mol K): 30.127
Atomization energy at 0 K (kcal/mol): -1818.79091087
Atomization energy at 298.15 K (kcal/mol): -1829.9944565561
Atomization enthalpy at 298.15 K (kcal/mol): -1840.070368569
Atomization free energy at 298.15 K (kcal/mol): -1696.3927703841