Molecule SMILES: COC1C2CC1(O2)C#C
Rotational constants A, B, C (GHz): 2.12532, 1.65255, 1.10131
Dipole moment mu (Debye): 1.9242
Isotropic polarizability alpha (Bohr^3): 76.45
HOMO energy (Hartree): -0.2393
LUMO energy (Hartree): 0.0108
HOMO-LUMO gap (Hartree): 0.2501
Electronic spatial extent r2 (Bohr^2): 1127.1253
Zero-point vibrational energy (Hartree): 0.133424
Internal energy at 0 K (Hartree): -421.707007
Internal energy at 298.15 K (Hartree): -421.698443
Enthalpy at 298.15 K (Hartree): -421.697499
Free energy at 298.15 K (Hartree): -421.74038
Heat capacity at 298.15 K (cal/mol K): 32.075
Atomization energy at 0 K (kcal/mol): -1661.807611849
Atomization energy at 298.15 K (kcal/mol): -1671.5434139841
Atomization enthalpy at 298.15 K (kcal/mol): -1681.026329992
Atomization free energy at 298.15 K (kcal/mol): -1546.609509629