Molecule SMILES: CC12OC(=O)C3OC1C23
Rotational constants A, B, C (GHz): 2.97101, 1.8541, 1.35979
Dipole moment mu (Debye): 4.8036
Isotropic polarizability alpha (Bohr^3): 64.28
HOMO energy (Hartree): -0.2494
LUMO energy (Hartree): -0.0118
HOMO-LUMO gap (Hartree): 0.2376
Electronic spatial extent r2 (Bohr^2): 925.0422
Zero-point vibrational energy (Hartree): 0.112675
Internal energy at 0 K (Hartree): -457.749782
Internal energy at 298.15 K (Hartree): -457.74294
Enthalpy at 298.15 K (Hartree): -457.741996
Free energy at 298.15 K (Hartree): -457.780857
Heat capacity at 298.15 K (cal/mol K): 26.972
Atomization energy at 0 K (kcal/mol): -1552.3160764751
Atomization energy at 298.15 K (kcal/mol): -1561.354716111
Atomization enthalpy at 298.15 K (kcal/mol): -1569.651640109
Atomization free energy at 298.15 K (kcal/mol): -1448.790896673