Molecule SMILES: CCC(CO)OC1CC1
Rotational constants A, B, C (GHz): 1.98013, 1.16984, 0.84705
Dipole moment mu (Debye): 2.037
Isotropic polarizability alpha (Bohr^3): 82.35
HOMO energy (Hartree): -0.249
LUMO energy (Hartree): 0.0775
HOMO-LUMO gap (Hartree): 0.3265
Electronic spatial extent r2 (Bohr^2): 1474.5755
Zero-point vibrational energy (Hartree): 0.203904
Internal energy at 0 K (Hartree): -425.403222
Internal energy at 298.15 K (Hartree): -425.392767
Enthalpy at 298.15 K (Hartree): -425.391823
Free energy at 298.15 K (Hartree): -425.439528
Heat capacity at 298.15 K (cal/mol K): 38.274
Atomization energy at 0 K (kcal/mol): -2097.6609305421
Atomization energy at 298.15 K (kcal/mol): -2111.541429622
Atomization enthalpy at 298.15 K (kcal/mol): -2124.58232166
Atomization free energy at 298.15 K (kcal/mol): -1944.190426903