Molecule SMILES: CC1C2OC(CC#C)C12
Rotational constants A, B, C (GHz): 3.07802, 1.08587, 0.99762
Dipole moment mu (Debye): 1.3797
Isotropic polarizability alpha (Bohr^3): 80.64
HOMO energy (Hartree): -0.2388
LUMO energy (Hartree): 0.049
HOMO-LUMO gap (Hartree): 0.2879
Electronic spatial extent r2 (Bohr^2): 1272.6189
Zero-point vibrational energy (Hartree): 0.157673
Internal energy at 0 K (Hartree): -385.811285
Internal energy at 298.15 K (Hartree): -385.802449
Enthalpy at 298.15 K (Hartree): -385.801504
Free energy at 298.15 K (Hartree): -385.845044
Heat capacity at 298.15 K (cal/mol K): 33.642
Atomization energy at 0 K (kcal/mol): -1863.5762282
Atomization energy at 298.15 K (kcal/mol): -1874.9190808841
Atomization enthalpy at 298.15 K (kcal/mol): -1885.587361393
Atomization free energy at 298.15 K (kcal/mol): -1735.505406354