Molecule SMILES: CCC(CO)CC#C
Rotational constants A, B, C (GHz): 3.11855, 1.18454, 0.92508
Dipole moment mu (Debye): 1.8292
Isotropic polarizability alpha (Bohr^3): 77.21
HOMO energy (Hartree): -0.2595
LUMO energy (Hartree): 0.0521
HOMO-LUMO gap (Hartree): 0.3116
Electronic spatial extent r2 (Bohr^2): 1276.2163
Zero-point vibrational energy (Hartree): 0.174142
Internal energy at 0 K (Hartree): -348.9701
Internal energy at 298.15 K (Hartree): -348.959972
Enthalpy at 298.15 K (Hartree): -348.959028
Free energy at 298.15 K (Hartree): -349.005552
Heat capacity at 298.15 K (cal/mol K): 36.024
Atomization energy at 0 K (kcal/mol): -1866.739501069
Atomization energy at 298.15 K (kcal/mol): -1878.15953736
Atomization enthalpy at 298.15 K (kcal/mol): -1889.422068892
Atomization free energy at 298.15 K (kcal/mol): -1735.4872085931