Molecule SMILES: C1C2COCC12
Rotational constants A, B, C (GHz): 6.05816, 4.41757, 3.28824
Dipole moment mu (Debye): 1.5611
Isotropic polarizability alpha (Bohr^3): 52.46
HOMO energy (Hartree): -0.2482
LUMO energy (Hartree): 0.0925
HOMO-LUMO gap (Hartree): 0.3407
Electronic spatial extent r2 (Bohr^2): 464.1143
Zero-point vibrational energy (Hartree): 0.122247
Internal energy at 0 K (Hartree): -270.422403
Internal energy at 298.15 K (Hartree): -270.417487
Enthalpy at 298.15 K (Hartree): -270.416543
Free energy at 298.15 K (Hartree): -270.450398
Heat capacity at 298.15 K (cal/mol K): 19.082
Atomization energy at 0 K (kcal/mol): -1331.43604602
Atomization energy at 298.15 K (kcal/mol): -1340.794087737
Atomization enthalpy at 298.15 K (kcal/mol): -1348.499898257
Atomization free energy at 298.15 K (kcal/mol): -1240.500579285