Molecule SMILES: O=CC12CC1C(N2)C#C
Rotational constants A, B, C (GHz): 2.98411, 1.18533, 0.98074
Dipole moment mu (Debye): 3.9276
Isotropic polarizability alpha (Bohr^3): 77.51
HOMO energy (Hartree): -0.2409
LUMO energy (Hartree): -0.0236
HOMO-LUMO gap (Hartree): 0.2173
Electronic spatial extent r2 (Bohr^2): 1205.0322
Zero-point vibrational energy (Hartree): 0.122647
Internal energy at 0 K (Hartree): -400.672187
Internal energy at 298.15 K (Hartree): -400.663946
Enthalpy at 298.15 K (Hartree): -400.663002
Free energy at 298.15 K (Hartree): -400.70525
Heat capacity at 298.15 K (cal/mol K): 31.083
Atomization energy at 0 K (kcal/mol): -1628.0294298881
Atomization energy at 298.15 K (kcal/mol): -1637.079364686
Atomization enthalpy at 298.15 K (kcal/mol): -1645.969284689
Atomization free energy at 298.15 K (kcal/mol): -1519.2701975171