Molecule SMILES: CC1(CC(CO)O1)C#C
Rotational constants A, B, C (GHz): 3.4069, 0.96714, 0.91981
Dipole moment mu (Debye): 2.4434
Isotropic polarizability alpha (Bohr^3): 78.16
HOMO energy (Hartree): -0.2544
LUMO energy (Hartree): 0.0217
HOMO-LUMO gap (Hartree): 0.2761
Electronic spatial extent r2 (Bohr^2): 1349.7665
Zero-point vibrational energy (Hartree): 0.156539
Internal energy at 0 K (Hartree): -422.974163
Internal energy at 298.15 K (Hartree): -422.964532
Enthalpy at 298.15 K (Hartree): -422.963588
Free energy at 298.15 K (Hartree): -423.008945
Heat capacity at 298.15 K (cal/mol K): 35.793
Atomization energy at 0 K (kcal/mol): -1829.107786339
Atomization energy at 298.15 K (kcal/mol): -1839.9511418591
Atomization enthalpy at 298.15 K (kcal/mol): -1850.6200498771
Atomization free energy at 298.15 K (kcal/mol): -1701.422882528