Molecule SMILES: OCC1(CC1)C(O)C#C
Rotational constants A, B, C (GHz): 2.10427, 1.37619, 1.26329
Dipole moment mu (Debye): 2.3154
Isotropic polarizability alpha (Bohr^3): 76.81
HOMO energy (Hartree): -0.2651
LUMO energy (Hartree): 0.0347
HOMO-LUMO gap (Hartree): 0.2998
Electronic spatial extent r2 (Bohr^2): 1142.1957
Zero-point vibrational energy (Hartree): 0.157281
Internal energy at 0 K (Hartree): -422.965891
Internal energy at 298.15 K (Hartree): -422.956314
Enthalpy at 298.15 K (Hartree): -422.95537
Free energy at 298.15 K (Hartree): -422.999978
Heat capacity at 298.15 K (cal/mol K): 36.367
Atomization energy at 0 K (kcal/mol): -1823.9170318911
Atomization energy at 298.15 K (kcal/mol): -1834.7942728971
Atomization enthalpy at 298.15 K (kcal/mol): -1845.463180915
Atomization free energy at 298.15 K (kcal/mol): -1695.796009325