Molecule SMILES: CCC1(C)C(C)OC1=O
Rotational constants A, B, C (GHz): 1.97318, 1.48851, 1.19445
Dipole moment mu (Debye): 4.0728
Isotropic polarizability alpha (Bohr^3): 78.06
HOMO energy (Hartree): -0.2619
LUMO energy (Hartree): 0.0168
HOMO-LUMO gap (Hartree): 0.2786
Electronic spatial extent r2 (Bohr^2): 1198.9486
Zero-point vibrational energy (Hartree): 0.180765
Internal energy at 0 K (Hartree): -424.271549
Internal energy at 298.15 K (Hartree): -424.261586
Enthalpy at 298.15 K (Hartree): -424.260642
Free energy at 298.15 K (Hartree): -424.306169
Heat capacity at 298.15 K (cal/mol K): 36.567
Atomization energy at 0 K (kcal/mol): -2015.3775578991
Atomization energy at 298.15 K (kcal/mol): -2027.7896859191
Atomization enthalpy at 298.15 K (kcal/mol): -2039.6445859471
Atomization free energy at 298.15 K (kcal/mol): -1874.2200358581