Molecule SMILES: CC1C2(O)COC12C#C
Rotational constants A, B, C (GHz): 2.16235, 1.45452, 1.30326
Dipole moment mu (Debye): 2.6988
Isotropic polarizability alpha (Bohr^3): 77.55
HOMO energy (Hartree): -0.2206
LUMO energy (Hartree): 0.0161
HOMO-LUMO gap (Hartree): 0.2367
Electronic spatial extent r2 (Bohr^2): 1096.665
Zero-point vibrational energy (Hartree): 0.132542
Internal energy at 0 K (Hartree): -421.743009
Internal energy at 298.15 K (Hartree): -421.733782
Enthalpy at 298.15 K (Hartree): -421.732837
Free energy at 298.15 K (Hartree): -421.776636
Heat capacity at 298.15 K (cal/mol K): 34.311
Atomization energy at 0 K (kcal/mol): -1684.399190867
Atomization energy at 298.15 K (kcal/mol): -1693.718954535
Atomization enthalpy at 298.15 K (kcal/mol): -1703.201243034
Atomization free energy at 298.15 K (kcal/mol): -1569.360475933