Molecule SMILES: CC1OC2CC1C2C#C
Rotational constants A, B, C (GHz): 3.43844, 1.23826, 1.11482
Dipole moment mu (Debye): 1.1929
Isotropic polarizability alpha (Bohr^3): 82.08
HOMO energy (Hartree): -0.2351
LUMO energy (Hartree): 0.0468
HOMO-LUMO gap (Hartree): 0.2819
Electronic spatial extent r2 (Bohr^2): 1157.6062
Zero-point vibrational energy (Hartree): 0.159195
Internal energy at 0 K (Hartree): -385.83773
Internal energy at 298.15 K (Hartree): -385.829686
Enthalpy at 298.15 K (Hartree): -385.828741
Free energy at 298.15 K (Hartree): -385.869924
Heat capacity at 298.15 K (cal/mol K): 32.194
Atomization energy at 0 K (kcal/mol): -1880.1707037051
Atomization energy at 298.15 K (kcal/mol): -1892.010543517
Atomization enthalpy at 298.15 K (kcal/mol): -1902.678824026
Atomization free energy at 298.15 K (kcal/mol): -1751.117830274