Molecule SMILES: O=CC12C3OC1COC23
Rotational constants A, B, C (GHz): 3.04268, 1.4793, 1.43009
Dipole moment mu (Debye): 1.5306
Isotropic polarizability alpha (Bohr^3): 66.09
HOMO energy (Hartree): -0.2373
LUMO energy (Hartree): -0.0321
HOMO-LUMO gap (Hartree): 0.2052
Electronic spatial extent r2 (Bohr^2): 951.2271
Zero-point vibrational energy (Hartree): 0.112651
Internal energy at 0 K (Hartree): -457.716817
Internal energy at 298.15 K (Hartree): -457.709902
Enthalpy at 298.15 K (Hartree): -457.708958
Free energy at 298.15 K (Hartree): -457.748497
Heat capacity at 298.15 K (cal/mol K): 26.273
Atomization energy at 0 K (kcal/mol): -1531.6302422901
Atomization energy at 298.15 K (kcal/mol): -1540.623073769
Atomization enthalpy at 298.15 K (kcal/mol): -1548.9199977671
Atomization free energy at 298.15 K (kcal/mol): -1428.484705433