Molecule SMILES: O=C1CC2OC3CC1C23
Rotational constants A, B, C (GHz): 2.99664, 1.8259, 1.42873
Dipole moment mu (Debye): 2.9434
Isotropic polarizability alpha (Bohr^3): 70.66
HOMO energy (Hartree): -0.237
LUMO energy (Hartree): -0.0205
HOMO-LUMO gap (Hartree): 0.2165
Electronic spatial extent r2 (Bohr^2): 920.2909
Zero-point vibrational energy (Hartree): 0.137789
Internal energy at 0 K (Hartree): -421.825599
Internal energy at 298.15 K (Hartree): -421.818998
Enthalpy at 298.15 K (Hartree): -421.818054
Free energy at 298.15 K (Hartree): -421.856788
Heat capacity at 298.15 K (cal/mol K): 26.708
Atomization energy at 0 K (kcal/mol): -1736.2251591771
Atomization energy at 298.15 K (kcal/mol): -1747.1927614791
Atomization enthalpy at 298.15 K (kcal/mol): -1756.675677487
Atomization free energy at 298.15 K (kcal/mol): -1619.656577301