Molecule SMILES: O=CC1(CO1)C#CC#C
Rotational constants A, B, C (GHz): 3.12359, 0.88792, 0.72456
Dipole moment mu (Debye): 2.3655
Isotropic polarizability alpha (Bohr^3): 83.23
HOMO energy (Hartree): -0.2546
LUMO energy (Hartree): -0.0532
HOMO-LUMO gap (Hartree): 0.2014
Electronic spatial extent r2 (Bohr^2): 1474.9107
Zero-point vibrational energy (Hartree): 0.085213
Internal energy at 0 K (Hartree): -419.347342
Internal energy at 298.15 K (Hartree): -419.338552
Enthalpy at 298.15 K (Hartree): -419.337608
Free energy at 298.15 K (Hartree): -419.38152
Heat capacity at 298.15 K (cal/mol K): 31.071
Atomization energy at 0 K (kcal/mol): -1436.7998271921
Atomization energy at 298.15 K (kcal/mol): -1442.8396013171
Atomization enthalpy at 298.15 K (kcal/mol): -1449.950533305
Atomization free energy at 298.15 K (kcal/mol): -1348.8487932611