Molecule SMILES: CCC(O)COCC#C
Rotational constants A, B, C (GHz): 2.06437, 1.04119, 0.84219
Dipole moment mu (Debye): 0.5728
Isotropic polarizability alpha (Bohr^3): 79.82
HOMO energy (Hartree): -0.2504
LUMO energy (Hartree): 0.0267
HOMO-LUMO gap (Hartree): 0.277
Electronic spatial extent r2 (Bohr^2): 1481.396
Zero-point vibrational energy (Hartree): 0.178804
Internal energy at 0 K (Hartree): -424.175835
Internal energy at 298.15 K (Hartree): -424.164847
Enthalpy at 298.15 K (Hartree): -424.163903
Free energy at 298.15 K (Hartree): -424.213315
Heat capacity at 298.15 K (cal/mol K): 39.047
Atomization energy at 0 K (kcal/mol): -1955.3161614731
Atomization energy at 298.15 K (kcal/mol): -1967.085092768
Atomization enthalpy at 298.15 K (kcal/mol): -1978.939992796
Atomization free energy at 298.15 K (kcal/mol): -1815.953315172