Molecule SMILES: O=C1OC23CC(C2)OC13
Rotational constants A, B, C (GHz): 3.71877, 1.56316, 1.36943
Dipole moment mu (Debye): 4.136
Isotropic polarizability alpha (Bohr^3): 64.59
HOMO energy (Hartree): -0.2605
LUMO energy (Hartree): -0.0129
HOMO-LUMO gap (Hartree): 0.2476
Electronic spatial extent r2 (Bohr^2): 922.7636
Zero-point vibrational energy (Hartree): 0.113764
Internal energy at 0 K (Hartree): -457.706847
Internal energy at 298.15 K (Hartree): -457.700607
Enthalpy at 298.15 K (Hartree): -457.699663
Free energy at 298.15 K (Hartree): -457.737392
Heat capacity at 298.15 K (cal/mol K): 25.571
Atomization energy at 0 K (kcal/mol): -1525.3739775601
Atomization energy at 298.15 K (kcal/mol): -1534.790377614
Atomization enthalpy at 298.15 K (kcal/mol): -1543.087301612
Atomization free energy at 298.15 K (kcal/mol): -1421.5162179881