Molecule SMILES: CC1OC2C(CC#C)C12
Rotational constants A, B, C (GHz): 2.72646, 1.29348, 1.05092
Dipole moment mu (Debye): 1.3961
Isotropic polarizability alpha (Bohr^3): 80.5
HOMO energy (Hartree): -0.2356
LUMO energy (Hartree): 0.0581
HOMO-LUMO gap (Hartree): 0.2936
Electronic spatial extent r2 (Bohr^2): 1193.3447
Zero-point vibrational energy (Hartree): 0.157622
Internal energy at 0 K (Hartree): -385.811915
Internal energy at 298.15 K (Hartree): -385.803113
Enthalpy at 298.15 K (Hartree): -385.802168
Free energy at 298.15 K (Hartree): -385.845417
Heat capacity at 298.15 K (cal/mol K): 33.665
Atomization energy at 0 K (kcal/mol): -1863.97155887
Atomization energy at 298.15 K (kcal/mol): -1875.33574686
Atomization enthalpy at 298.15 K (kcal/mol): -1886.004027369
Atomization free energy at 298.15 K (kcal/mol): -1735.739467211