Molecule SMILES: COCCCC(C)C=O
Rotational constants A, B, C (GHz): 4.42127, 0.51083, 0.47584
Dipole moment mu (Debye): 2.6951
Isotropic polarizability alpha (Bohr^3): 84.93
HOMO energy (Hartree): -0.2464
LUMO energy (Hartree): -0.0195
HOMO-LUMO gap (Hartree): 0.2269
Electronic spatial extent r2 (Bohr^2): 2312.4177
Zero-point vibrational energy (Hartree): 0.202127
Internal energy at 0 K (Hartree): -425.430031
Internal energy at 298.15 K (Hartree): -425.418436
Enthalpy at 298.15 K (Hartree): -425.417492
Free energy at 298.15 K (Hartree): -425.468887
Heat capacity at 298.15 K (cal/mol K): 39.19
Atomization energy at 0 K (kcal/mol): -2114.4838193231
Atomization energy at 298.15 K (kcal/mol): -2127.648958143
Atomization enthalpy at 298.15 K (kcal/mol): -2140.689850181
Atomization free energy at 298.15 K (kcal/mol): -1962.6134636341