Molecule SMILES: O=CC1OCC11CO1
Rotational constants A, B, C (GHz): 3.57183, 1.76185, 1.39449
Dipole moment mu (Debye): 2.4856
Isotropic polarizability alpha (Bohr^3): 58.61
HOMO energy (Hartree): -0.2534
LUMO energy (Hartree): -0.0362
HOMO-LUMO gap (Hartree): 0.2172
Electronic spatial extent r2 (Bohr^2): 873.7375
Zero-point vibrational energy (Hartree): 0.105003
Internal energy at 0 K (Hartree): -419.626357
Internal energy at 298.15 K (Hartree): -419.619045
Enthalpy at 298.15 K (Hartree): -419.618101
Free energy at 298.15 K (Hartree): -419.658635
Heat capacity at 298.15 K (cal/mol K): 25.742
Atomization energy at 0 K (kcal/mol): -1378.713829098
Atomization energy at 298.15 K (kcal/mol): -1386.568359251
Atomization enthalpy at 298.15 K (kcal/mol): -1394.272914753
Atomization free energy at 298.15 K (kcal/mol): -1285.070661028