Molecule SMILES: CCC(C)OCCC=O
Rotational constants A, B, C (GHz): 3.15319, 0.62867, 0.54758
Dipole moment mu (Debye): 2.9422
Isotropic polarizability alpha (Bohr^3): 84.6
HOMO energy (Hartree): -0.2519
LUMO energy (Hartree): -0.0246
HOMO-LUMO gap (Hartree): 0.2273
Electronic spatial extent r2 (Bohr^2): 2045.1669
Zero-point vibrational energy (Hartree): 0.201738
Internal energy at 0 K (Hartree): -425.438001
Internal energy at 298.15 K (Hartree): -425.426533
Enthalpy at 298.15 K (Hartree): -425.425589
Free energy at 298.15 K (Hartree): -425.476539
Heat capacity at 298.15 K (cal/mol K): 39.406
Atomization energy at 0 K (kcal/mol): -2119.4850660531
Atomization energy at 298.15 K (kcal/mol): -2132.729898516
Atomization enthalpy at 298.15 K (kcal/mol): -2145.770790554
Atomization free energy at 298.15 K (kcal/mol): -1967.415162502