Molecule SMILES: CC1C2CC(C#C)N12
Rotational constants A, B, C (GHz): 3.30864, 1.95056, 1.53678
Dipole moment mu (Debye): 1.6699
Isotropic polarizability alpha (Bohr^3): 73.7
HOMO energy (Hartree): -0.229
LUMO energy (Hartree): 0.0311
HOMO-LUMO gap (Hartree): 0.26
Electronic spatial extent r2 (Bohr^2): 875.6619
Zero-point vibrational energy (Hartree): 0.14167
Internal energy at 0 K (Hartree): -326.641446
Internal energy at 298.15 K (Hartree): -326.633832
Enthalpy at 298.15 K (Hartree): -326.632888
Free energy at 298.15 K (Hartree): -326.672901
Heat capacity at 298.15 K (cal/mol K): 29.474
Atomization energy at 0 K (kcal/mol): -1648.920459516
Atomization energy at 298.15 K (kcal/mol): -1659.2523952011
Atomization enthalpy at 298.15 K (kcal/mol): -1668.735938718
Atomization free energy at 298.15 K (kcal/mol): -1535.1643729781