Molecule SMILES: OC1C2C(O)C1C2C#C
Rotational constants A, B, C (GHz): 3.67141, 1.19325, 1.01158
Dipole moment mu (Debye): 2.3211
Isotropic polarizability alpha (Bohr^3): 75.32
HOMO energy (Hartree): -0.2442
LUMO energy (Hartree): 0.042
HOMO-LUMO gap (Hartree): 0.2863
Electronic spatial extent r2 (Bohr^2): 1161.5242
Zero-point vibrational energy (Hartree): 0.135345
Internal energy at 0 K (Hartree): -421.732826
Internal energy at 298.15 K (Hartree): -421.724831
Enthalpy at 298.15 K (Hartree): -421.723886
Free energy at 298.15 K (Hartree): -421.764887
Heat capacity at 298.15 K (cal/mol K): 32.117
Atomization energy at 0 K (kcal/mol): -1678.00926672
Atomization energy at 298.15 K (kcal/mol): -1688.102121476
Atomization enthalpy at 298.15 K (kcal/mol): -1697.584409975
Atomization free energy at 298.15 K (kcal/mol): -1561.987872692