Molecule SMILES: OCC1(CC1C#C)C=O
Rotational constants A, B, C (GHz): 2.72424, 1.13403, 0.97202
Dipole moment mu (Debye): 2.7606
Isotropic polarizability alpha (Bohr^3): 77.42
HOMO energy (Hartree): -0.2588
LUMO energy (Hartree): -0.04
HOMO-LUMO gap (Hartree): 0.2188
Electronic spatial extent r2 (Bohr^2): 1244.0842
Zero-point vibrational energy (Hartree): 0.133388
Internal energy at 0 K (Hartree): -421.786762
Internal energy at 298.15 K (Hartree): -421.777515
Enthalpy at 298.15 K (Hartree): -421.776571
Free energy at 298.15 K (Hartree): -421.82084
Heat capacity at 298.15 K (cal/mol K): 34.038
Atomization energy at 0 K (kcal/mol): -1711.8545921441
Atomization energy at 298.15 K (kcal/mol): -1721.161805632
Atomization enthalpy at 298.15 K (kcal/mol): -1730.64472164
Atomization free energy at 298.15 K (kcal/mol): -1597.0988837691