Molecule SMILES: CCC1(C)OC(C)C1=O
Rotational constants A, B, C (GHz): 2.23709, 1.29587, 1.10839
Dipole moment mu (Debye): 1.1331
Isotropic polarizability alpha (Bohr^3): 79.46
HOMO energy (Hartree): -0.2441
LUMO energy (Hartree): -0.0255
HOMO-LUMO gap (Hartree): 0.2186
Electronic spatial extent r2 (Bohr^2): 1260.002
Zero-point vibrational energy (Hartree): 0.179096
Internal energy at 0 K (Hartree): -424.244441
Internal energy at 298.15 K (Hartree): -424.234092
Enthalpy at 298.15 K (Hartree): -424.233148
Free energy at 298.15 K (Hartree): -424.279865
Heat capacity at 298.15 K (cal/mol K): 37.373
Atomization energy at 0 K (kcal/mol): -1998.3670439271
Atomization energy at 298.15 K (kcal/mol): -2010.536953473
Atomization enthalpy at 298.15 K (kcal/mol): -2022.3918535011
Atomization free energy at 298.15 K (kcal/mol): -1857.714039122