Molecule SMILES: CCC(CC)C(O)C#C
Rotational constants A, B, C (GHz): 1.69326, 1.1943, 0.88864
Dipole moment mu (Debye): 1.332
Isotropic polarizability alpha (Bohr^3): 87.81
HOMO energy (Hartree): -0.262
LUMO energy (Hartree): 0.0325
HOMO-LUMO gap (Hartree): 0.2944
Electronic spatial extent r2 (Bohr^2): 1483.8201
Zero-point vibrational energy (Hartree): 0.202333
Internal energy at 0 K (Hartree): -388.260478
Internal energy at 298.15 K (Hartree): -388.249035
Enthalpy at 298.15 K (Hartree): -388.248091
Free energy at 298.15 K (Hartree): -388.297356
Heat capacity at 298.15 K (cal/mol K): 41.451
Atomization energy at 0 K (kcal/mol): -2144.763638609
Atomization energy at 298.15 K (kcal/mol): -2158.0247863061
Atomization enthalpy at 298.15 K (kcal/mol): -2171.065678344
Atomization free energy at 298.15 K (kcal/mol): -1991.9080937901