Molecule SMILES: CCC(O)C(=O)C#C
Rotational constants A, B, C (GHz): 2.99049, 1.4777, 1.05501
Dipole moment mu (Debye): 3.0636
Isotropic polarizability alpha (Bohr^3): 68.88
HOMO energy (Hartree): -0.2708
LUMO energy (Hartree): -0.0724
HOMO-LUMO gap (Hartree): 0.1984
Electronic spatial extent r2 (Bohr^2): 1102.4706
Zero-point vibrational energy (Hartree): 0.127106
Internal energy at 0 K (Hartree): -383.722218
Internal energy at 298.15 K (Hartree): -383.713143
Enthalpy at 298.15 K (Hartree): -383.712199
Free energy at 298.15 K (Hartree): -383.756222
Heat capacity at 298.15 K (cal/mol K): 32.175
Atomization energy at 0 K (kcal/mol): -1575.2007021961
Atomization energy at 298.15 K (kcal/mol): -1583.726666979
Atomization enthalpy at 298.15 K (kcal/mol): -1592.617214491
Atomization free energy at 298.15 K (kcal/mol): -1469.52567656