Molecule SMILES: CC1CC2COCC2O1
Rotational constants A, B, C (GHz): 3.46887, 1.23798, 1.06895
Dipole moment mu (Debye): 2.02
Isotropic polarizability alpha (Bohr^3): 77.67
HOMO energy (Hartree): -0.2492
LUMO energy (Hartree): 0.0758
HOMO-LUMO gap (Hartree): 0.325
Electronic spatial extent r2 (Bohr^2): 1199.5512
Zero-point vibrational energy (Hartree): 0.184921
Internal energy at 0 K (Hartree): -424.244625
Internal energy at 298.15 K (Hartree): -424.236519
Enthalpy at 298.15 K (Hartree): -424.235575
Free energy at 298.15 K (Hartree): -424.278097
Heat capacity at 298.15 K (cal/mol K): 31.209
Atomization energy at 0 K (kcal/mol): -1998.4825055831
Atomization energy at 298.15 K (kcal/mol): -2012.0599178161
Atomization enthalpy at 298.15 K (kcal/mol): -2023.914817844
Atomization free energy at 298.15 K (kcal/mol): -1856.6046032101