Molecule SMILES: OC1CC(O)(C#C)C1O
Rotational constants A, B, C (GHz): 2.01677, 1.5626, 1.39574
Dipole moment mu (Debye): 1.4487
Isotropic polarizability alpha (Bohr^3): 69.71
HOMO energy (Hartree): -0.2429
LUMO energy (Hartree): 0.0163
HOMO-LUMO gap (Hartree): 0.2592
Electronic spatial extent r2 (Bohr^2): 1041.8796
Zero-point vibrational energy (Hartree): 0.133007
Internal energy at 0 K (Hartree): -458.904786
Internal energy at 298.15 K (Hartree): -458.895552
Enthalpy at 298.15 K (Hartree): -458.894608
Free energy at 298.15 K (Hartree): -458.938105
Heat capacity at 298.15 K (cal/mol K): 35.43
Atomization energy at 0 K (kcal/mol): -1649.2398615971
Atomization energy at 298.15 K (kcal/mol): -1658.5546051931
Atomization enthalpy at 298.15 K (kcal/mol): -1668.0375212011
Atomization free energy at 298.15 K (kcal/mol): -1533.751850219