Molecule SMILES: CC(C#C)C1COC1C
Rotational constants A, B, C (GHz): 2.37616, 1.28509, 0.92181
Dipole moment mu (Debye): 1.5064
Isotropic polarizability alpha (Bohr^3): 83.71
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): 0.0481
HOMO-LUMO gap (Hartree): 0.2913
Electronic spatial extent r2 (Bohr^2): 1315.7923
Zero-point vibrational energy (Hartree): 0.180279
Internal energy at 0 K (Hartree): -387.043034
Internal energy at 298.15 K (Hartree): -387.033022
Enthalpy at 298.15 K (Hartree): -387.032078
Free energy at 298.15 K (Hartree): -387.078341
Heat capacity at 298.15 K (cal/mol K): 36.818
Atomization energy at 0 K (kcal/mol): -2008.658191527
Atomization energy at 298.15 K (kcal/mol): -2021.0401991151
Atomization enthalpy at 298.15 K (kcal/mol): -2032.895099143
Atomization free energy at 298.15 K (kcal/mol): -1868.1877918411