Molecule SMILES: O=C1CC2C3OC2C3C1
Rotational constants A, B, C (GHz): 4.12695, 1.35645, 1.16622
Dipole moment mu (Debye): 0.8299
Isotropic polarizability alpha (Bohr^3): 71.13
HOMO energy (Hartree): -0.2435
LUMO energy (Hartree): -0.0244
HOMO-LUMO gap (Hartree): 0.2191
Electronic spatial extent r2 (Bohr^2): 1033.7608
Zero-point vibrational energy (Hartree): 0.136962
Internal energy at 0 K (Hartree): -421.78782
Internal energy at 298.15 K (Hartree): -421.780966
Enthalpy at 298.15 K (Hartree): -421.780021
Free energy at 298.15 K (Hartree): -421.820076
Heat capacity at 298.15 K (cal/mol K): 27.304
Atomization energy at 0 K (kcal/mol): -1712.5184966661
Atomization energy at 298.15 K (kcal/mol): -1723.3273391911
Atomization enthalpy at 298.15 K (kcal/mol): -1732.80962769
Atomization free energy at 298.15 K (kcal/mol): -1596.619466893