Molecule SMILES: CC1(C)C2OC2C1C#C
Rotational constants A, B, C (GHz): 2.25404, 1.58386, 1.27408
Dipole moment mu (Debye): 2.0055
Isotropic polarizability alpha (Bohr^3): 81.04
HOMO energy (Hartree): -0.2478
LUMO energy (Hartree): 0.042
HOMO-LUMO gap (Hartree): 0.2898
Electronic spatial extent r2 (Bohr^2): 1092.1638
Zero-point vibrational energy (Hartree): 0.156253
Internal energy at 0 K (Hartree): -385.82213
Internal energy at 298.15 K (Hartree): -385.813064
Enthalpy at 298.15 K (Hartree): -385.81212
Free energy at 298.15 K (Hartree): -385.855297
Heat capacity at 298.15 K (cal/mol K): 35.007
Atomization energy at 0 K (kcal/mol): -1870.3815633051
Atomization energy at 298.15 K (kcal/mol): -1881.5800889191
Atomization enthalpy at 298.15 K (kcal/mol): -1892.248996937
Atomization free energy at 298.15 K (kcal/mol): -1741.9392561311