Molecule SMILES: O=COC12CC1COC2
Rotational constants A, B, C (GHz): 4.36655, 1.01533, 0.93299
Dipole moment mu (Debye): 2.9347
Isotropic polarizability alpha (Bohr^3): 69.26
HOMO energy (Hartree): -0.269
LUMO energy (Hartree): -0.002
HOMO-LUMO gap (Hartree): 0.267
Electronic spatial extent r2 (Bohr^2): 1245.4913
Zero-point vibrational energy (Hartree): 0.135884
Internal energy at 0 K (Hartree): -458.968321
Internal energy at 298.15 K (Hartree): -458.960382
Enthalpy at 298.15 K (Hartree): -458.959438
Free energy at 298.15 K (Hartree): -459.001273
Heat capacity at 298.15 K (cal/mol K): 29.411
Atomization energy at 0 K (kcal/mol): -1689.1086459121
Atomization energy at 298.15 K (kcal/mol): -1699.236013663
Atomization enthalpy at 298.15 K (kcal/mol): -1708.718929671
Atomization free energy at 298.15 K (kcal/mol): -1573.3903387311