Molecule SMILES: CCC(C)(C)COC=O
Rotational constants A, B, C (GHz): 3.80839, 0.74151, 0.73614
Dipole moment mu (Debye): 4.0389
Isotropic polarizability alpha (Bohr^3): 83.57
HOMO energy (Hartree): -0.2773
LUMO energy (Hartree): 0.0094
HOMO-LUMO gap (Hartree): 0.2867
Electronic spatial extent r2 (Bohr^2): 1666.5273
Zero-point vibrational energy (Hartree): 0.202443
Internal energy at 0 K (Hartree): -425.461659
Internal energy at 298.15 K (Hartree): -425.450511
Enthalpy at 298.15 K (Hartree): -425.449567
Free energy at 298.15 K (Hartree): -425.498537
Heat capacity at 298.15 K (cal/mol K): 39.867
Atomization energy at 0 K (kcal/mol): -2134.3306739751
Atomization energy at 298.15 K (kcal/mol): -2147.7763093181
Atomization enthalpy at 298.15 K (kcal/mol): -2160.817201356
Atomization free energy at 298.15 K (kcal/mol): -1981.2191054841