Molecule SMILES: C#CCCCC#CC=O
Rotational constants A, B, C (GHz): 7.99592, 0.42981, 0.41097
Dipole moment mu (Debye): 3.4028
Isotropic polarizability alpha (Bohr^3): 87.6
HOMO energy (Hartree): -0.2656
LUMO energy (Hartree): -0.0606
HOMO-LUMO gap (Hartree): 0.205
Electronic spatial extent r2 (Bohr^2): 2473.5462
Zero-point vibrational energy (Hartree): 0.132176
Internal energy at 0 K (Hartree): -384.637814
Internal energy at 298.15 K (Hartree): -384.627371
Enthalpy at 298.15 K (Hartree): -384.626427
Free energy at 298.15 K (Hartree): -384.67591
Heat capacity at 298.15 K (cal/mol K): 34.925
Atomization energy at 0 K (kcal/mol): -1755.064234375
Atomization energy at 298.15 K (kcal/mol): -1763.6215746081
Atomization enthalpy at 298.15 K (kcal/mol): -1773.104490616
Atomization free energy at 298.15 K (kcal/mol): -1643.085880834