Molecule SMILES: O=C1CC2C(O1)C2C#C
Rotational constants A, B, C (GHz): 2.54479, 1.65495, 1.33754
Dipole moment mu (Debye): 4.0377
Isotropic polarizability alpha (Bohr^3): 70.17
HOMO energy (Hartree): -0.2567
LUMO energy (Hartree): 0.0043
HOMO-LUMO gap (Hartree): 0.261
Electronic spatial extent r2 (Bohr^2): 977.5103
Zero-point vibrational energy (Hartree): 0.112362
Internal energy at 0 K (Hartree): -420.620465
Internal energy at 298.15 K (Hartree): -420.613007
Enthalpy at 298.15 K (Hartree): -420.612062
Free energy at 298.15 K (Hartree): -420.65261
Heat capacity at 298.15 K (cal/mol K): 28.682
Atomization energy at 0 K (kcal/mol): -1607.8443478851
Atomization energy at 298.15 K (kcal/mol): -1616.4970694861
Atomization enthalpy at 298.15 K (kcal/mol): -1624.793365975
Atomization free energy at 298.15 K (kcal/mol): -1505.2466263851