Molecule SMILES: CCC(CO)C#CC
Rotational constants A, B, C (GHz): 2.55776, 1.14175, 0.8257
Dipole moment mu (Debye): 1.5226
Isotropic polarizability alpha (Bohr^3): 80.21
HOMO energy (Hartree): -0.2428
LUMO energy (Hartree): 0.0609
HOMO-LUMO gap (Hartree): 0.3037
Electronic spatial extent r2 (Bohr^2): 1426.3687
Zero-point vibrational energy (Hartree): 0.174214
Internal energy at 0 K (Hartree): -348.984377
Internal energy at 298.15 K (Hartree): -348.973711
Enthalpy at 298.15 K (Hartree): -348.972766
Free energy at 298.15 K (Hartree): -349.021832
Heat capacity at 298.15 K (cal/mol K): 36.146
Atomization energy at 0 K (kcal/mol): -1875.698447062
Atomization energy at 298.15 K (kcal/mol): -1886.780883511
Atomization enthalpy at 298.15 K (kcal/mol): -1898.042787534
Atomization free energy at 298.15 K (kcal/mol): -1745.7030551131