Molecule SMILES: C1C2C1C13COC21CO3
Rotational constants A, B, C (GHz): 2.82299, 2.05064, 1.74149
Dipole moment mu (Debye): 1.4749
Isotropic polarizability alpha (Bohr^3): 69.63
HOMO energy (Hartree): -0.2364
LUMO energy (Hartree): 0.0355
HOMO-LUMO gap (Hartree): 0.2719
Electronic spatial extent r2 (Bohr^2): 850.857
Zero-point vibrational energy (Hartree): 0.136982
Internal energy at 0 K (Hartree): -421.706746
Internal energy at 298.15 K (Hartree): -421.700261
Enthalpy at 298.15 K (Hartree): -421.699317
Free energy at 298.15 K (Hartree): -421.737134
Heat capacity at 298.15 K (cal/mol K): 27.183
Atomization energy at 0 K (kcal/mol): -1661.6438320001
Atomization energy at 298.15 K (kcal/mol): -1672.6842253461
Atomization enthalpy at 298.15 K (kcal/mol): -1682.1671413541
Atomization free energy at 298.15 K (kcal/mol): -1544.5726154151