Molecule SMILES: CCCC(C)(C)OC=O
Rotational constants A, B, C (GHz): 2.20525, 0.94865, 0.79645
Dipole moment mu (Debye): 4.2017
Isotropic polarizability alpha (Bohr^3): 83.61
HOMO energy (Hartree): -0.2668
LUMO energy (Hartree): 0.0123
HOMO-LUMO gap (Hartree): 0.2791
Electronic spatial extent r2 (Bohr^2): 1586.9786
Zero-point vibrational energy (Hartree): 0.202048
Internal energy at 0 K (Hartree): -425.466129
Internal energy at 298.15 K (Hartree): -425.454917
Enthalpy at 298.15 K (Hartree): -425.453972
Free energy at 298.15 K (Hartree): -425.502611
Heat capacity at 298.15 K (cal/mol K): 40.26
Atomization energy at 0 K (kcal/mol): -2137.1356392051
Atomization energy at 298.15 K (kcal/mol): -2150.5411139721
Atomization enthalpy at 298.15 K (kcal/mol): -2163.5813785011
Atomization free energy at 298.15 K (kcal/mol): -1983.7755771501