Molecule SMILES: CC#CC1CC(CO)O1
Rotational constants A, B, C (GHz): 2.80181, 0.85257, 0.74485
Dipole moment mu (Debye): 2.8304
Isotropic polarizability alpha (Bohr^3): 81.01
HOMO energy (Hartree): -0.2461
LUMO energy (Hartree): 0.0225
HOMO-LUMO gap (Hartree): 0.2686
Electronic spatial extent r2 (Bohr^2): 1597.5663
Zero-point vibrational energy (Hartree): 0.157606
Internal energy at 0 K (Hartree): -422.979344
Internal energy at 298.15 K (Hartree): -422.969395
Enthalpy at 298.15 K (Hartree): -422.968451
Free energy at 298.15 K (Hartree): -423.01647
Heat capacity at 298.15 K (cal/mol K): 34.631
Atomization energy at 0 K (kcal/mol): -1832.3589104681
Atomization energy at 298.15 K (kcal/mol): -1843.0027181261
Atomization enthalpy at 298.15 K (kcal/mol): -1853.6716261441
Atomization free energy at 298.15 K (kcal/mol): -1706.1448877531