Molecule SMILES: CCC1OC(C)C1=O
Rotational constants A, B, C (GHz): 3.16194, 1.49431, 1.18316
Dipole moment mu (Debye): 1.0935
Isotropic polarizability alpha (Bohr^3): 69.12
HOMO energy (Hartree): -0.2498
LUMO energy (Hartree): -0.0291
HOMO-LUMO gap (Hartree): 0.2207
Electronic spatial extent r2 (Bohr^2): 1081.0901
Zero-point vibrational energy (Hartree): 0.151482
Internal energy at 0 K (Hartree): -384.950429
Internal energy at 298.15 K (Hartree): -384.94161
Enthalpy at 298.15 K (Hartree): -384.940665
Free energy at 298.15 K (Hartree): -384.984246
Heat capacity at 298.15 K (cal/mol K): 31.249
Atomization energy at 0 K (kcal/mol): -1718.062538681
Atomization energy at 298.15 K (kcal/mol): -1728.526251256
Atomization enthalpy at 298.15 K (kcal/mol): -1738.602163269
Atomization free energy at 298.15 K (kcal/mol): -1598.89920709