Molecule SMILES: O=CCC1CC11COC1
Rotational constants A, B, C (GHz): 4.65975, 0.77633, 0.74304
Dipole moment mu (Debye): 1.7749
Isotropic polarizability alpha (Bohr^3): 77
HOMO energy (Hartree): -0.2474
LUMO energy (Hartree): -0.0247
HOMO-LUMO gap (Hartree): 0.2227
Electronic spatial extent r2 (Bohr^2): 1529.4258
Zero-point vibrational energy (Hartree): 0.157409
Internal energy at 0 K (Hartree): -422.991776
Internal energy at 298.15 K (Hartree): -422.982696
Enthalpy at 298.15 K (Hartree): -422.981751
Free energy at 298.15 K (Hartree): -423.027126
Heat capacity at 298.15 K (cal/mol K): 32.211
Atomization energy at 0 K (kcal/mol): -1840.1601023561
Atomization energy at 298.15 K (kcal/mol): -1851.3492153351
Atomization enthalpy at 298.15 K (kcal/mol): -1862.017495844
Atomization free energy at 298.15 K (kcal/mol): -1712.831623657