Molecule SMILES: CC#CC1C=CCC1O
Rotational constants A, B, C (GHz): 3.57317, 0.96579, 0.83278
Dipole moment mu (Debye): 1.6062
Isotropic polarizability alpha (Bohr^3): 86.38
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): 0.0215
HOMO-LUMO gap (Hartree): 0.2629
Electronic spatial extent r2 (Bohr^2): 1436.7504
Zero-point vibrational energy (Hartree): 0.15844
Internal energy at 0 K (Hartree): -385.876948
Internal energy at 298.15 K (Hartree): -385.867549
Enthalpy at 298.15 K (Hartree): -385.866604
Free energy at 298.15 K (Hartree): -385.912122
Heat capacity at 298.15 K (cal/mol K): 34.112
Atomization energy at 0 K (kcal/mol): -1904.7803516671
Atomization energy at 298.15 K (kcal/mol): -1915.7699167841
Atomization enthalpy at 298.15 K (kcal/mol): -1926.438197293
Atomization free energy at 298.15 K (kcal/mol): -1777.5974550561