Molecule SMILES: O=C1C2OCC2C11CC1
Rotational constants A, B, C (GHz): 2.63582, 1.69872, 1.24332
Dipole moment mu (Debye): 3.9213
Isotropic polarizability alpha (Bohr^3): 73.49
HOMO energy (Hartree): -0.2312
LUMO energy (Hartree): -0.0336
HOMO-LUMO gap (Hartree): 0.1976
Electronic spatial extent r2 (Bohr^2): 1021.104
Zero-point vibrational energy (Hartree): 0.135967
Internal energy at 0 K (Hartree): -421.78723
Internal energy at 298.15 K (Hartree): -421.779625
Enthalpy at 298.15 K (Hartree): -421.77868
Free energy at 298.15 K (Hartree): -421.819555
Heat capacity at 298.15 K (cal/mol K): 28.897
Atomization energy at 0 K (kcal/mol): -1712.1482663561
Atomization energy at 298.15 K (kcal/mol): -1722.485849622
Atomization enthalpy at 298.15 K (kcal/mol): -1731.968138121
Atomization free energy at 298.15 K (kcal/mol): -1596.292534704