Molecule SMILES: CC#CC1(CO1)C#CC
Rotational constants A, B, C (GHz): 2.17979, 0.91021, 0.67618
Dipole moment mu (Debye): 2.1366
Isotropic polarizability alpha (Bohr^3): 88.82
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): 0.0099
HOMO-LUMO gap (Hartree): 0.2516
Electronic spatial extent r2 (Bohr^2): 1698.0901
Zero-point vibrational energy (Hartree): 0.131584
Internal energy at 0 K (Hartree): -384.615697
Internal energy at 298.15 K (Hartree): -384.604974
Enthalpy at 298.15 K (Hartree): -384.60403
Free energy at 298.15 K (Hartree): -384.658601
Heat capacity at 298.15 K (cal/mol K): 35.435
Atomization energy at 0 K (kcal/mol): -1741.1856178221
Atomization energy at 298.15 K (kcal/mol): -1749.5672555351
Atomization enthalpy at 298.15 K (kcal/mol): -1759.050171543
Atomization free energy at 298.15 K (kcal/mol): -1632.224327553