Molecule SMILES: CC1CC2OC12CC#C
Rotational constants A, B, C (GHz): 2.83611, 1.28574, 1.03991
Dipole moment mu (Debye): 1.9726
Isotropic polarizability alpha (Bohr^3): 80.41
HOMO energy (Hartree): -0.2514
LUMO energy (Hartree): 0.0466
HOMO-LUMO gap (Hartree): 0.298
Electronic spatial extent r2 (Bohr^2): 1203.4473
Zero-point vibrational energy (Hartree): 0.156853
Internal energy at 0 K (Hartree): -385.823992
Internal energy at 298.15 K (Hartree): -385.814922
Enthalpy at 298.15 K (Hartree): -385.813977
Free energy at 298.15 K (Hartree): -385.857927
Heat capacity at 298.15 K (cal/mol K): 34.268
Atomization energy at 0 K (kcal/mol): -1871.549985063
Atomization energy at 298.15 K (kcal/mol): -1882.7460006411
Atomization enthalpy at 298.15 K (kcal/mol): -1893.41428115
Atomization free energy at 298.15 K (kcal/mol): -1743.5896048011