Molecule SMILES: O=CC12CC(C1)(N2)C#C
Rotational constants A, B, C (GHz): 5.714, 0.93893, 0.92483
Dipole moment mu (Debye): 1.9285
Isotropic polarizability alpha (Bohr^3): 78.93
HOMO energy (Hartree): -0.2566
LUMO energy (Hartree): -0.0441
HOMO-LUMO gap (Hartree): 0.2125
Electronic spatial extent r2 (Bohr^2): 1254.9526
Zero-point vibrational energy (Hartree): 0.122854
Internal energy at 0 K (Hartree): -400.648145
Internal energy at 298.15 K (Hartree): -400.639964
Enthalpy at 298.15 K (Hartree): -400.63902
Free energy at 298.15 K (Hartree): -400.681218
Heat capacity at 298.15 K (cal/mol K): 30.715
Atomization energy at 0 K (kcal/mol): -1612.9428585101
Atomization energy at 298.15 K (kcal/mol): -1622.0304438481
Atomization enthalpy at 298.15 K (kcal/mol): -1630.920363851
Atomization free energy at 298.15 K (kcal/mol): -1504.189901229