Molecule SMILES: O=C1COCC1C1CO1
Rotational constants A, B, C (GHz): 3.05138, 1.24137, 0.92706
Dipole moment mu (Debye): 0.5614
Isotropic polarizability alpha (Bohr^3): 68.21
HOMO energy (Hartree): -0.249
LUMO energy (Hartree): -0.0344
HOMO-LUMO gap (Hartree): 0.2146
Electronic spatial extent r2 (Bohr^2): 1216.5256
Zero-point vibrational energy (Hartree): 0.13541
Internal energy at 0 K (Hartree): -458.951577
Internal energy at 298.15 K (Hartree): -458.943439
Enthalpy at 298.15 K (Hartree): -458.942495
Free energy at 298.15 K (Hartree): -458.98535
Heat capacity at 298.15 K (cal/mol K): 29.499
Atomization energy at 0 K (kcal/mol): -1678.6016352161
Atomization energy at 298.15 K (kcal/mol): -1688.604128676
Atomization enthalpy at 298.15 K (kcal/mol): -1698.087044684
Atomization free energy at 298.15 K (kcal/mol): -1563.398512924