Molecule SMILES: CC#CC1(CCO1)C=O
Rotational constants A, B, C (GHz): 2.54066, 1.06674, 0.86525
Dipole moment mu (Debye): 2.6239
Isotropic polarizability alpha (Bohr^3): 79.63
HOMO energy (Hartree): -0.2407
LUMO energy (Hartree): -0.0357
HOMO-LUMO gap (Hartree): 0.2051
Electronic spatial extent r2 (Bohr^2): 1393.8524
Zero-point vibrational energy (Hartree): 0.132689
Internal energy at 0 K (Hartree): -421.787204
Internal energy at 298.15 K (Hartree): -421.777354
Enthalpy at 298.15 K (Hartree): -421.77641
Free energy at 298.15 K (Hartree): -421.824737
Heat capacity at 298.15 K (cal/mol K): 33.161
Atomization energy at 0 K (kcal/mol): -1712.131951122
Atomization energy at 298.15 K (kcal/mol): -1721.0607766831
Atomization enthalpy at 298.15 K (kcal/mol): -1730.543692691
Atomization free energy at 298.15 K (kcal/mol): -1599.5442863421