Molecule SMILES: C#CC1=CCC2COC12
Rotational constants A, B, C (GHz): 3.16405, 1.40401, 1.06782
Dipole moment mu (Debye): 2.2174
Isotropic polarizability alpha (Bohr^3): 83.23
HOMO energy (Hartree): -0.2326
LUMO energy (Hartree): -0.024
HOMO-LUMO gap (Hartree): 0.2086
Electronic spatial extent r2 (Bohr^2): 1120.4845
Zero-point vibrational energy (Hartree): 0.136522
Internal energy at 0 K (Hartree): -384.65229
Internal energy at 298.15 K (Hartree): -384.644616
Enthalpy at 298.15 K (Hartree): -384.643672
Free energy at 298.15 K (Hartree): -384.684633
Heat capacity at 298.15 K (cal/mol K): 29.601
Atomization energy at 0 K (kcal/mol): -1764.1480546591
Atomization energy at 298.15 K (kcal/mol): -1774.4429673131
Atomization enthalpy at 298.15 K (kcal/mol): -1783.925883321
Atomization free energy at 298.15 K (kcal/mol): -1648.5596418411