Molecule SMILES: O=C1COC2C3CC12C3
Rotational constants A, B, C (GHz): 2.89262, 1.78599, 1.35642
Dipole moment mu (Debye): 2.0707
Isotropic polarizability alpha (Bohr^3): 72.91
HOMO energy (Hartree): -0.2369
LUMO energy (Hartree): -0.0275
HOMO-LUMO gap (Hartree): 0.2094
Electronic spatial extent r2 (Bohr^2): 953.7786
Zero-point vibrational energy (Hartree): 0.137555
Internal energy at 0 K (Hartree): -421.76466
Internal energy at 298.15 K (Hartree): -421.757962
Enthalpy at 298.15 K (Hartree): -421.757018
Free energy at 298.15 K (Hartree): -421.795703
Heat capacity at 298.15 K (cal/mol K): 27.179
Atomization energy at 0 K (kcal/mol): -1697.985388226
Atomization energy at 298.15 K (kcal/mol): -1708.892122155
Atomization enthalpy at 298.15 K (kcal/mol): -1718.375038163
Atomization free energy at 298.15 K (kcal/mol): -1581.325190036