Molecule SMILES: CC1(CC#C)C2COC12
Rotational constants A, B, C (GHz): 3.82897, 1.02167, 1.0115
Dipole moment mu (Debye): 1.7322
Isotropic polarizability alpha (Bohr^3): 80.8
HOMO energy (Hartree): -0.2352
LUMO energy (Hartree): 0.0494
HOMO-LUMO gap (Hartree): 0.2847
Electronic spatial extent r2 (Bohr^2): 1258.8673
Zero-point vibrational energy (Hartree): 0.157266
Internal energy at 0 K (Hartree): -385.809433
Internal energy at 298.15 K (Hartree): -385.800544
Enthalpy at 298.15 K (Hartree): -385.799599
Free energy at 298.15 K (Hartree): -385.842916
Heat capacity at 298.15 K (cal/mol K): 33.955
Atomization energy at 0 K (kcal/mol): -1862.4140815321
Atomization energy at 298.15 K (kcal/mol): -1873.7236762391
Atomization enthalpy at 298.15 K (kcal/mol): -1884.391956748
Atomization free energy at 298.15 K (kcal/mol): -1734.1700672021