Molecule SMILES: CC(=O)C1CC1(O)C#C
Rotational constants A, B, C (GHz): 3.14903, 1.08969, 0.98478
Dipole moment mu (Debye): 3.3778
Isotropic polarizability alpha (Bohr^3): 78.37
HOMO energy (Hartree): -0.2379
LUMO energy (Hartree): -0.0346
HOMO-LUMO gap (Hartree): 0.2034
Electronic spatial extent r2 (Bohr^2): 1254.9362
Zero-point vibrational energy (Hartree): 0.132034
Internal energy at 0 K (Hartree): -421.799516
Internal energy at 298.15 K (Hartree): -421.790169
Enthalpy at 298.15 K (Hartree): -421.789224
Free energy at 298.15 K (Hartree): -421.833642
Heat capacity at 298.15 K (cal/mol K): 34.855
Atomization energy at 0 K (kcal/mol): -1719.8578419301
Atomization energy at 298.15 K (kcal/mol): -1729.102304518
Atomization enthalpy at 298.15 K (kcal/mol): -1738.584593017
Atomization free energy at 298.15 K (kcal/mol): -1605.132253987