Molecule SMILES: CC1C2OC3C2C13CO
Rotational constants A, B, C (GHz): 2.57053, 1.55031, 1.2384
Dipole moment mu (Debye): 2.172
Isotropic polarizability alpha (Bohr^3): 74.07
HOMO energy (Hartree): -0.2301
LUMO energy (Hartree): 0.0557
HOMO-LUMO gap (Hartree): 0.2858
Electronic spatial extent r2 (Bohr^2): 1073.1142
Zero-point vibrational energy (Hartree): 0.158337
Internal energy at 0 K (Hartree): -422.95134
Internal energy at 298.15 K (Hartree): -422.942868
Enthalpy at 298.15 K (Hartree): -422.941924
Free energy at 298.15 K (Hartree): -422.984497
Heat capacity at 298.15 K (cal/mol K): 32.293
Atomization energy at 0 K (kcal/mol): -1814.7861484321
Atomization energy at 298.15 K (kcal/mol): -1826.356786883
Atomization enthalpy at 298.15 K (kcal/mol): -1837.025694901
Atomization free energy at 298.15 K (kcal/mol): -1686.081542496