Molecule SMILES: OCC1C2CC2OC1=O
Rotational constants A, B, C (GHz): 2.87054, 1.49676, 1.09949
Dipole moment mu (Debye): 4.4037
Isotropic polarizability alpha (Bohr^3): 67.14
HOMO energy (Hartree): -0.2632
LUMO energy (Hartree): -0.0051
HOMO-LUMO gap (Hartree): 0.2581
Electronic spatial extent r2 (Bohr^2): 1082.5248
Zero-point vibrational energy (Hartree): 0.137163
Internal energy at 0 K (Hartree): -458.987259
Internal energy at 298.15 K (Hartree): -458.97966
Enthalpy at 298.15 K (Hartree): -458.978716
Free energy at 298.15 K (Hartree): -459.019492
Heat capacity at 298.15 K (cal/mol K): 29.396
Atomization energy at 0 K (kcal/mol): -1700.9924113541
Atomization energy at 298.15 K (kcal/mol): -1711.3331321651
Atomization enthalpy at 298.15 K (kcal/mol): -1720.8160481731
Atomization free energy at 298.15 K (kcal/mol): -1584.8229252021