Molecule SMILES: C#CCOCCCC=O
Rotational constants A, B, C (GHz): 8.82165, 0.43282, 0.42081
Dipole moment mu (Debye): 2.8114
Isotropic polarizability alpha (Bohr^3): 80.9
HOMO energy (Hartree): -0.2538
LUMO energy (Hartree): -0.0238
HOMO-LUMO gap (Hartree): 0.23
Electronic spatial extent r2 (Bohr^2): 2455.655
Zero-point vibrational energy (Hartree): 0.154724
Internal energy at 0 K (Hartree): -422.98492
Internal energy at 298.15 K (Hartree): -422.974185
Enthalpy at 298.15 K (Hartree): -422.973241
Free energy at 298.15 K (Hartree): -423.022793
Heat capacity at 298.15 K (cal/mol K): 36.008
Atomization energy at 0 K (kcal/mol): -1835.857900652
Atomization energy at 298.15 K (kcal/mol): -1846.0084862361
Atomization enthalpy at 298.15 K (kcal/mol): -1856.677394254
Atomization free energy at 298.15 K (kcal/mol): -1710.1126271601