Molecule SMILES: CCC1OC1(C)C(C)=O
Rotational constants A, B, C (GHz): 2.94336, 1.00152, 0.86755
Dipole moment mu (Debye): 2.1331
Isotropic polarizability alpha (Bohr^3): 80.33
HOMO energy (Hartree): -0.2411
LUMO energy (Hartree): -0.0192
HOMO-LUMO gap (Hartree): 0.222
Electronic spatial extent r2 (Bohr^2): 1442.8696
Zero-point vibrational energy (Hartree): 0.178252
Internal energy at 0 K (Hartree): -424.241862
Internal energy at 298.15 K (Hartree): -424.231036
Enthalpy at 298.15 K (Hartree): -424.230091
Free energy at 298.15 K (Hartree): -424.278465
Heat capacity at 298.15 K (cal/mol K): 38.155
Atomization energy at 0 K (kcal/mol): -1996.7486982161
Atomization energy at 298.15 K (kcal/mol): -2008.6192859691
Atomization enthalpy at 298.15 K (kcal/mol): -2020.473558488
Atomization free energy at 298.15 K (kcal/mol): -1856.835526522