Molecule SMILES: CCC(O)C#CC1CO1
Rotational constants A, B, C (GHz): 5.04596, 0.57669, 0.54086
Dipole moment mu (Debye): 2.5768
Isotropic polarizability alpha (Bohr^3): 83.69
HOMO energy (Hartree): -0.2565
LUMO energy (Hartree): 0.0118
HOMO-LUMO gap (Hartree): 0.2683
Electronic spatial extent r2 (Bohr^2): 2049.8146
Zero-point vibrational energy (Hartree): 0.156456
Internal energy at 0 K (Hartree): -422.968776
Internal energy at 298.15 K (Hartree): -422.958429
Enthalpy at 298.15 K (Hartree): -422.957484
Free energy at 298.15 K (Hartree): -423.006426
Heat capacity at 298.15 K (cal/mol K): 35.908
Atomization energy at 0 K (kcal/mol): -1825.7273953561
Atomization energy at 298.15 K (kcal/mol): -1836.1214544321
Atomization enthalpy at 298.15 K (kcal/mol): -1846.789734941
Atomization free energy at 298.15 K (kcal/mol): -1699.842187357