Molecule SMILES: OC1C2C3OC1(C=O)C23
Rotational constants A, B, C (GHz): 2.76107, 1.67126, 1.35889
Dipole moment mu (Debye): 4.0453
Isotropic polarizability alpha (Bohr^3): 65.1
HOMO energy (Hartree): -0.2497
LUMO energy (Hartree): -0.0426
HOMO-LUMO gap (Hartree): 0.2071
Electronic spatial extent r2 (Bohr^2): 949.0062
Zero-point vibrational energy (Hartree): 0.111409
Internal energy at 0 K (Hartree): -457.693768
Internal energy at 298.15 K (Hartree): -457.686483
Enthalpy at 298.15 K (Hartree): -457.685539
Free energy at 298.15 K (Hartree): -457.725702
Heat capacity at 298.15 K (cal/mol K): 27.996
Atomization energy at 0 K (kcal/mol): -1517.1667873491
Atomization energy at 298.15 K (kcal/mol): -1525.9274404981
Atomization enthalpy at 298.15 K (kcal/mol): -1534.2243644961
Atomization free energy at 298.15 K (kcal/mol): -1414.180637778