Molecule SMILES: OCC12CC1C(=O)CO2
Rotational constants A, B, C (GHz): 3.8589, 1.13692, 1.01493
Dipole moment mu (Debye): 0.8736
Isotropic polarizability alpha (Bohr^3): 68.92
HOMO energy (Hartree): -0.2448
LUMO energy (Hartree): -0.027
HOMO-LUMO gap (Hartree): 0.2178
Electronic spatial extent r2 (Bohr^2): 1171.1474
Zero-point vibrational energy (Hartree): 0.135254
Internal energy at 0 K (Hartree): -458.960574
Internal energy at 298.15 K (Hartree): -458.952312
Enthalpy at 298.15 K (Hartree): -458.951368
Free energy at 298.15 K (Hartree): -458.993789
Heat capacity at 298.15 K (cal/mol K): 30.939
Atomization energy at 0 K (kcal/mol): -1684.2473336891
Atomization energy at 298.15 K (kcal/mol): -1694.172016033
Atomization enthalpy at 298.15 K (kcal/mol): -1703.654932041
Atomization free energy at 298.15 K (kcal/mol): -1568.6940613751