Molecule SMILES: CC1=CC(C#C)C2OC12
Rotational constants A, B, C (GHz): 3.23286, 1.27395, 1.05042
Dipole moment mu (Debye): 2.1333
Isotropic polarizability alpha (Bohr^3): 79.96
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): 0.001
HOMO-LUMO gap (Hartree): 0.2434
Electronic spatial extent r2 (Bohr^2): 1170.1235
Zero-point vibrational energy (Hartree): 0.134516
Internal energy at 0 K (Hartree): -384.643551
Internal energy at 298.15 K (Hartree): -384.635244
Enthalpy at 298.15 K (Hartree): -384.6343
Free energy at 298.15 K (Hartree): -384.676378
Heat capacity at 298.15 K (cal/mol K): 31.674
Atomization energy at 0 K (kcal/mol): -1758.6642535081
Atomization energy at 298.15 K (kcal/mol): -1768.5619529651
Atomization enthalpy at 298.15 K (kcal/mol): -1778.044868973
Atomization free energy at 298.15 K (kcal/mol): -1643.3795550461