Molecule SMILES: CC(CC1CO1)OC=O
Rotational constants A, B, C (GHz): 2.42127, 0.91654, 0.72629
Dipole moment mu (Debye): 3.8711
Isotropic polarizability alpha (Bohr^3): 73.18
HOMO energy (Hartree): -0.2718
LUMO energy (Hartree): 0.0029
HOMO-LUMO gap (Hartree): 0.2747
Electronic spatial extent r2 (Bohr^2): 1555.071
Zero-point vibrational energy (Hartree): 0.156447
Internal energy at 0 K (Hartree): -460.164731
Internal energy at 298.15 K (Hartree): -460.154881
Enthalpy at 298.15 K (Hartree): -460.153937
Free energy at 298.15 K (Hartree): -460.201161
Heat capacity at 298.15 K (cal/mol K): 34.11
Atomization energy at 0 K (kcal/mol): -1812.0150686881
Atomization energy at 298.15 K (kcal/mol): -1822.720372228
Atomization enthalpy at 298.15 K (kcal/mol): -1833.3892802461
Atomization free energy at 298.15 K (kcal/mol): -1685.1082760371