Molecule SMILES: CCCC#CC(=O)C
Rotational constants A, B, C (GHz): 6.89153, 0.6685, 0.61868
Dipole moment mu (Debye): 3.5253
Isotropic polarizability alpha (Bohr^3): 80.43
HOMO energy (Hartree): -0.2516
LUMO energy (Hartree): -0.0432
HOMO-LUMO gap (Hartree): 0.2084
Electronic spatial extent r2 (Bohr^2): 1816.3833
Zero-point vibrational energy (Hartree): 0.150648
Internal energy at 0 K (Hartree): -347.807328
Internal energy at 298.15 K (Hartree): -347.797322
Enthalpy at 298.15 K (Hartree): -347.796378
Free energy at 298.15 K (Hartree): -347.844207
Heat capacity at 298.15 K (cal/mol K): 33.454
Atomization energy at 0 K (kcal/mol): -1764.941226035
Atomization energy at 298.15 K (kcal/mol): -1774.6607129361
Atomization enthalpy at 298.15 K (kcal/mol): -1784.737252458
Atomization free energy at 298.15 K (kcal/mol): -1647.955350674