Molecule SMILES: CC1(CC1C#C)C=O
Rotational constants A, B, C (GHz): 4.23819, 1.29218, 1.2067
Dipole moment mu (Debye): 2.5331
Isotropic polarizability alpha (Bohr^3): 73.8
HOMO energy (Hartree): -0.2498
LUMO energy (Hartree): -0.0271
HOMO-LUMO gap (Hartree): 0.2227
Electronic spatial extent r2 (Bohr^2): 1029.7853
Zero-point vibrational energy (Hartree): 0.127579
Internal energy at 0 K (Hartree): -346.575641
Internal energy at 298.15 K (Hartree): -346.567143
Enthalpy at 298.15 K (Hartree): -346.566199
Free energy at 298.15 K (Hartree): -346.608421
Heat capacity at 298.15 K (cal/mol K): 31.091
Atomization energy at 0 K (kcal/mol): -1619.8981682661
Atomization energy at 298.15 K (kcal/mol): -1628.7868332511
Atomization enthalpy at 298.15 K (kcal/mol): -1637.677380763
Atomization free energy at 298.15 K (kcal/mol): -1513.7110952861