Molecule SMILES: OC1CC23COC12CO3
Rotational constants A, B, C (GHz): 2.7358, 1.73238, 1.5449
Dipole moment mu (Debye): 2.3913
Isotropic polarizability alpha (Bohr^3): 66.88
HOMO energy (Hartree): -0.238
LUMO energy (Hartree): 0.031
HOMO-LUMO gap (Hartree): 0.2691
Electronic spatial extent r2 (Bohr^2): 925.6154
Zero-point vibrational energy (Hartree): 0.135059
Internal energy at 0 K (Hartree): -458.853666
Internal energy at 298.15 K (Hartree): -458.846067
Enthalpy at 298.15 K (Hartree): -458.845123
Free energy at 298.15 K (Hartree): -458.885612
Heat capacity at 298.15 K (cal/mol K): 29.658
Atomization energy at 0 K (kcal/mol): -1617.1616015171
Atomization energy at 298.15 K (kcal/mol): -1627.5023223281
Atomization enthalpy at 298.15 K (kcal/mol): -1636.9852383361
Atomization free energy at 298.15 K (kcal/mol): -1500.812020282