Molecule SMILES: O=C1COC1C1CCC1
Rotational constants A, B, C (GHz): 3.31366, 1.09982, 0.87147
Dipole moment mu (Debye): 1.0797
Isotropic polarizability alpha (Bohr^3): 76.81
HOMO energy (Hartree): -0.252
LUMO energy (Hartree): -0.0308
HOMO-LUMO gap (Hartree): 0.2212
Electronic spatial extent r2 (Bohr^2): 1330.6416
Zero-point vibrational energy (Hartree): 0.158677
Internal energy at 0 K (Hartree): -423.008875
Internal energy at 298.15 K (Hartree): -423.000379
Enthalpy at 298.15 K (Hartree): -422.999435
Free energy at 298.15 K (Hartree): -423.043072
Heat capacity at 298.15 K (cal/mol K): 31.143
Atomization energy at 0 K (kcal/mol): -1850.889878747
Atomization energy at 298.15 K (kcal/mol): -1862.445456982
Atomization enthalpy at 298.15 K (kcal/mol): -1873.114365
Atomization free energy at 298.15 K (kcal/mol): -1722.837882171