Molecule SMILES: CC(C)CCOC(=O)C
Rotational constants A, B, C (GHz): 4.25774, 0.60222, 0.55132
Dipole moment mu (Debye): 1.9737
Isotropic polarizability alpha (Bohr^3): 83.9
HOMO energy (Hartree): -0.2645
LUMO energy (Hartree): 0.0203
HOMO-LUMO gap (Hartree): 0.2847
Electronic spatial extent r2 (Bohr^2): 2081.8696
Zero-point vibrational energy (Hartree): 0.202449
Internal energy at 0 K (Hartree): -425.479961
Internal energy at 298.15 K (Hartree): -425.468449
Enthalpy at 298.15 K (Hartree): -425.467505
Free energy at 298.15 K (Hartree): -425.518729
Heat capacity at 298.15 K (cal/mol K): 39.667
Atomization energy at 0 K (kcal/mol): -2145.8153436931
Atomization energy at 298.15 K (kcal/mol): -2159.0325657601
Atomization enthalpy at 298.15 K (kcal/mol): -2172.0734577981
Atomization free energy at 298.15 K (kcal/mol): -1993.8897672121