Molecule SMILES: CCC(C)C(O)C=O
Rotational constants A, B, C (GHz): 3.66694, 1.16518, 0.96406
Dipole moment mu (Debye): 2.264
Isotropic polarizability alpha (Bohr^3): 72.34
HOMO energy (Hartree): -0.2691
LUMO energy (Hartree): -0.0381
HOMO-LUMO gap (Hartree): 0.231
Electronic spatial extent r2 (Bohr^2): 1247.8276
Zero-point vibrational energy (Hartree): 0.174275
Internal energy at 0 K (Hartree): -386.156619
Internal energy at 298.15 K (Hartree): -386.146886
Enthalpy at 298.15 K (Hartree): -386.145942
Free energy at 298.15 K (Hartree): -386.191478
Heat capacity at 298.15 K (cal/mol K): 34.796
Atomization energy at 0 K (kcal/mol): -1847.105999477
Atomization energy at 298.15 K (kcal/mol): -1858.7732743141
Atomization enthalpy at 298.15 K (kcal/mol): -1870.035805846
Atomization free energy at 298.15 K (kcal/mol): -1715.2255704921