Molecule SMILES: CC1C2OC1C2=O
Rotational constants A, B, C (GHz): 6.74336, 2.11183, 1.9926
Dipole moment mu (Debye): 2.929
Isotropic polarizability alpha (Bohr^3): 54.56
HOMO energy (Hartree): -0.2583
LUMO energy (Hartree): -0.0126
HOMO-LUMO gap (Hartree): 0.2457
Electronic spatial extent r2 (Bohr^2): 666.8934
Zero-point vibrational energy (Hartree): 0.100798
Internal energy at 0 K (Hartree): -344.392695
Internal energy at 298.15 K (Hartree): -344.38661
Enthalpy at 298.15 K (Hartree): -344.385666
Free energy at 298.15 K (Hartree): -344.422425
Heat capacity at 298.15 K (cal/mol K): 22.702
Atomization energy at 0 K (kcal/mol): -1272.612724851
Atomization energy at 298.15 K (kcal/mol): -1280.348655803
Atomization enthalpy at 298.15 K (kcal/mol): -1287.460842809
Atomization free energy at 298.15 K (kcal/mol): -1186.753805926