Molecule SMILES: CCC(C)C(C)OC=O
Rotational constants A, B, C (GHz): 3.21789, 0.80183, 0.67623
Dipole moment mu (Debye): 4.1713
Isotropic polarizability alpha (Bohr^3): 84.02
HOMO energy (Hartree): -0.2736
LUMO energy (Hartree): 0.0104
HOMO-LUMO gap (Hartree): 0.284
Electronic spatial extent r2 (Bohr^2): 1710.0963
Zero-point vibrational energy (Hartree): 0.20243
Internal energy at 0 K (Hartree): -425.464928
Internal energy at 298.15 K (Hartree): -425.45364
Enthalpy at 298.15 K (Hartree): -425.452696
Free energy at 298.15 K (Hartree): -425.502593
Heat capacity at 298.15 K (cal/mol K): 39.699
Atomization energy at 0 K (kcal/mol): -2136.3820008961
Atomization energy at 298.15 K (kcal/mol): -2149.7397849791
Atomization enthalpy at 298.15 K (kcal/mol): -2162.780677017
Atomization free energy at 298.15 K (kcal/mol): -1983.7642819881