Molecule SMILES: OCC1CC2C(O)C12
Rotational constants A, B, C (GHz): 3.61237, 1.53213, 1.34265
Dipole moment mu (Debye): 1.3874
Isotropic polarizability alpha (Bohr^3): 67.48
HOMO energy (Hartree): -0.2466
LUMO energy (Hartree): 0.0746
HOMO-LUMO gap (Hartree): 0.3212
Electronic spatial extent r2 (Bohr^2): 970.7585
Zero-point vibrational energy (Hartree): 0.153756
Internal energy at 0 K (Hartree): -384.894454
Internal energy at 298.15 K (Hartree): -384.886389
Enthalpy at 298.15 K (Hartree): -384.885445
Free energy at 298.15 K (Hartree): -384.92679
Heat capacity at 298.15 K (cal/mol K): 30.375
Atomization energy at 0 K (kcal/mol): -1682.9377224061
Atomization energy at 298.15 K (kcal/mol): -1693.874576767
Atomization enthalpy at 298.15 K (kcal/mol): -1703.951116289
Atomization free energy at 298.15 K (kcal/mol): -1562.8450499861