Molecule SMILES: OCCC1(CC#C)CO1
Rotational constants A, B, C (GHz): 3.56161, 0.84485, 0.74793
Dipole moment mu (Debye): 1.1155
Isotropic polarizability alpha (Bohr^3): 77.21
HOMO energy (Hartree): -0.2574
LUMO energy (Hartree): 0.0472
HOMO-LUMO gap (Hartree): 0.3046
Electronic spatial extent r2 (Bohr^2): 1524.7011
Zero-point vibrational energy (Hartree): 0.155873
Internal energy at 0 K (Hartree): -422.962223
Internal energy at 298.15 K (Hartree): -422.952084
Enthalpy at 298.15 K (Hartree): -422.95114
Free energy at 298.15 K (Hartree): -422.998159
Heat capacity at 298.15 K (cal/mol K): 36.326
Atomization energy at 0 K (kcal/mol): -1821.6153288791
Atomization energy at 298.15 K (kcal/mol): -1832.139909827
Atomization enthalpy at 298.15 K (kcal/mol): -1842.808817845
Atomization free energy at 298.15 K (kcal/mol): -1694.6545704541