Molecule SMILES: OCC1(CC#C)CC1O
Rotational constants A, B, C (GHz): 2.66772, 1.13521, 0.92219
Dipole moment mu (Debye): 3.0969
Isotropic polarizability alpha (Bohr^3): 76.99
HOMO energy (Hartree): -0.256
LUMO energy (Hartree): 0.0503
HOMO-LUMO gap (Hartree): 0.3063
Electronic spatial extent r2 (Bohr^2): 1298.2281
Zero-point vibrational energy (Hartree): 0.156562
Internal energy at 0 K (Hartree): -422.967582
Internal energy at 298.15 K (Hartree): -422.95765
Enthalpy at 298.15 K (Hartree): -422.956706
Free energy at 298.15 K (Hartree): -423.002413
Heat capacity at 298.15 K (cal/mol K): 36.939
Atomization energy at 0 K (kcal/mol): -1824.9781496101
Atomization energy at 298.15 K (kcal/mol): -1835.6326249211
Atomization enthalpy at 298.15 K (kcal/mol): -1846.301532939
Atomization free energy at 298.15 K (kcal/mol): -1697.32399374