Molecule SMILES: OC1(CC1)C1(CO1)C#C
Rotational constants A, B, C (GHz): 2.32207, 1.57834, 1.22139
Dipole moment mu (Debye): 1.2064
Isotropic polarizability alpha (Bohr^3): 74.22
HOMO energy (Hartree): -0.2549
LUMO energy (Hartree): 0.0167
HOMO-LUMO gap (Hartree): 0.2716
Electronic spatial extent r2 (Bohr^2): 1073.578
Zero-point vibrational energy (Hartree): 0.132634
Internal energy at 0 K (Hartree): -421.746295
Internal energy at 298.15 K (Hartree): -421.737366
Enthalpy at 298.15 K (Hartree): -421.736421
Free energy at 298.15 K (Hartree): -421.779724
Heat capacity at 298.15 K (cal/mol K): 34.11
Atomization energy at 0 K (kcal/mol): -1686.461185441
Atomization energy at 298.15 K (kcal/mol): -1695.9679467911
Atomization enthalpy at 298.15 K (kcal/mol): -1705.45023529
Atomization free energy at 298.15 K (kcal/mol): -1571.2982237251