Molecule SMILES: O=C1CC2COCC2O1
Rotational constants A, B, C (GHz): 3.59401, 1.33489, 1.13476
Dipole moment mu (Debye): 3.3932
Isotropic polarizability alpha (Bohr^3): 67.06
HOMO energy (Hartree): -0.268
LUMO energy (Hartree): 0.0081
HOMO-LUMO gap (Hartree): 0.2761
Electronic spatial extent r2 (Bohr^2): 1067.5001
Zero-point vibrational energy (Hartree): 0.138616
Internal energy at 0 K (Hartree): -459.015526
Internal energy at 298.15 K (Hartree): -459.008392
Enthalpy at 298.15 K (Hartree): -459.007448
Free energy at 298.15 K (Hartree): -459.04781
Heat capacity at 298.15 K (cal/mol K): 27.156
Atomization energy at 0 K (kcal/mol): -1718.7302082571
Atomization energy at 298.15 K (kcal/mol): -1729.3627207531
Atomization enthalpy at 298.15 K (kcal/mol): -1738.8456367611
Atomization free energy at 298.15 K (kcal/mol): -1602.5927250641