Molecule SMILES: COC(=O)C(C)C(C)C
Rotational constants A, B, C (GHz): 2.7648, 0.9912, 0.85384
Dipole moment mu (Debye): 1.5033
Isotropic polarizability alpha (Bohr^3): 82.74
HOMO energy (Hartree): -0.264
LUMO energy (Hartree): 0.0181
HOMO-LUMO gap (Hartree): 0.2821
Electronic spatial extent r2 (Bohr^2): 1499.177
Zero-point vibrational energy (Hartree): 0.20278
Internal energy at 0 K (Hartree): -425.4749
Internal energy at 298.15 K (Hartree): -425.46352
Enthalpy at 298.15 K (Hartree): -425.462576
Free energy at 298.15 K (Hartree): -425.512258
Heat capacity at 298.15 K (cal/mol K): 40.096
Atomization energy at 0 K (kcal/mol): -2142.639520644
Atomization energy at 298.15 K (kcal/mol): -2155.9395738991
Atomization enthalpy at 298.15 K (kcal/mol): -2168.980465937
Atomization free energy at 298.15 K (kcal/mol): -1989.829156473