Molecule SMILES: O=C1CC2C3OC3C2C1
Rotational constants A, B, C (GHz): 3.1701, 1.53535, 1.4696
Dipole moment mu (Debye): 4.3341
Isotropic polarizability alpha (Bohr^3): 70.59
HOMO energy (Hartree): -0.2352
LUMO energy (Hartree): -0.0066
HOMO-LUMO gap (Hartree): 0.2286
Electronic spatial extent r2 (Bohr^2): 949.773
Zero-point vibrational energy (Hartree): 0.136728
Internal energy at 0 K (Hartree): -421.817215
Internal energy at 298.15 K (Hartree): -421.810255
Enthalpy at 298.15 K (Hartree): -421.809311
Free energy at 298.15 K (Hartree): -421.848838
Heat capacity at 298.15 K (cal/mol K): 27.726
Atomization energy at 0 K (kcal/mol): -1730.964123721
Atomization energy at 298.15 K (kcal/mol): -1741.706450292
Atomization enthalpy at 298.15 K (kcal/mol): -1751.1893663
Atomization free energy at 298.15 K (kcal/mol): -1614.6678807511