Molecule SMILES: CC1C(C)C1(O)C#C
Rotational constants A, B, C (GHz): 3.06292, 1.52537, 1.38491
Dipole moment mu (Debye): 1.1091
Isotropic polarizability alpha (Bohr^3): 75.75
HOMO energy (Hartree): -0.2338
LUMO energy (Hartree): 0.0355
HOMO-LUMO gap (Hartree): 0.2693
Electronic spatial extent r2 (Bohr^2): 1010.9317
Zero-point vibrational energy (Hartree): 0.150355
Internal energy at 0 K (Hartree): -347.758724
Internal energy at 298.15 K (Hartree): -347.749304
Enthalpy at 298.15 K (Hartree): -347.74836
Free energy at 298.15 K (Hartree): -347.79211
Heat capacity at 298.15 K (cal/mol K): 34.666
Atomization energy at 0 K (kcal/mol): -1734.441778599
Atomization energy at 298.15 K (kcal/mol): -1744.5289857741
Atomization enthalpy at 298.15 K (kcal/mol): -1754.605525296
Atomization free energy at 298.15 K (kcal/mol): -1615.264014301