Molecule SMILES: CC#CC#CC(C)C=O
Rotational constants A, B, C (GHz): 4.62223, 0.52337, 0.48197
Dipole moment mu (Debye): 3.0163
Isotropic polarizability alpha (Bohr^3): 99.61
HOMO energy (Hartree): -0.2341
LUMO energy (Hartree): -0.0369
HOMO-LUMO gap (Hartree): 0.1971
Electronic spatial extent r2 (Bohr^2): 2242.8165
Zero-point vibrational energy (Hartree): 0.132021
Internal energy at 0 K (Hartree): -384.662326
Internal energy at 298.15 K (Hartree): -384.651581
Enthalpy at 298.15 K (Hartree): -384.650636
Free energy at 298.15 K (Hartree): -384.70056
Heat capacity at 298.15 K (cal/mol K): 35.654
Atomization energy at 0 K (kcal/mol): -1770.4457349831
Atomization energy at 298.15 K (kcal/mol): -1778.8135674981
Atomization enthalpy at 298.15 K (kcal/mol): -1788.295855997
Atomization free energy at 298.15 K (kcal/mol): -1658.5539776841