Molecule SMILES: CC(CCCC#C)C=O
Rotational constants A, B, C (GHz): 4.49726, 0.55353, 0.5157
Dipole moment mu (Debye): 2.2464
Isotropic polarizability alpha (Bohr^3): 86.59
HOMO energy (Hartree): -0.2479
LUMO energy (Hartree): -0.0219
HOMO-LUMO gap (Hartree): 0.2259
Electronic spatial extent r2 (Bohr^2): 2092.6073
Zero-point vibrational energy (Hartree): 0.178579
Internal energy at 0 K (Hartree): -387.073571
Internal energy at 298.15 K (Hartree): -387.062517
Enthalpy at 298.15 K (Hartree): -387.061573
Free energy at 298.15 K (Hartree): -387.111427
Heat capacity at 298.15 K (cal/mol K): 38.425
Atomization energy at 0 K (kcal/mol): -2027.8204338601
Atomization energy at 298.15 K (kcal/mol): -2039.5485770701
Atomization enthalpy at 298.15 K (kcal/mol): -2051.403477098
Atomization free energy at 298.15 K (kcal/mol): -1888.9495546151