Molecule SMILES: CCC(CC=O)C(C)C
Rotational constants A, B, C (GHz): 2.07623, 1.03755, 0.85659
Dipole moment mu (Debye): 2.7814
Isotropic polarizability alpha (Bohr^3): 89.46
HOMO energy (Hartree): -0.247
LUMO energy (Hartree): -0.0188
HOMO-LUMO gap (Hartree): 0.2282
Electronic spatial extent r2 (Bohr^2): 1526.3406
Zero-point vibrational energy (Hartree): 0.225913
Internal energy at 0 K (Hartree): -389.512022
Internal energy at 298.15 K (Hartree): -389.50053
Enthalpy at 298.15 K (Hartree): -389.499586
Free energy at 298.15 K (Hartree): -389.549378
Heat capacity at 298.15 K (cal/mol K): 41.393
Atomization energy at 0 K (kcal/mol): -2302.2671425911
Atomization energy at 298.15 K (kcal/mol): -2317.2746478351
Atomization enthalpy at 298.15 K (kcal/mol): -2331.501531883
Atomization free energy at 298.15 K (kcal/mol): -2136.340585302