Molecule SMILES: O=C1CC2C3CCC12O3
Rotational constants A, B, C (GHz): 3.46864, 1.45183, 1.42015
Dipole moment mu (Debye): 3.4745
Isotropic polarizability alpha (Bohr^3): 73.33
HOMO energy (Hartree): -0.2523
LUMO energy (Hartree): -0.0275
HOMO-LUMO gap (Hartree): 0.2248
Electronic spatial extent r2 (Bohr^2): 968.8266
Zero-point vibrational energy (Hartree): 0.136639
Internal energy at 0 K (Hartree): -421.735115
Internal energy at 298.15 K (Hartree): -421.72827
Enthalpy at 298.15 K (Hartree): -421.727325
Free energy at 298.15 K (Hartree): -421.766195
Heat capacity at 298.15 K (cal/mol K): 28.042
Atomization energy at 0 K (kcal/mol): -1679.4456348211
Atomization energy at 298.15 K (kcal/mol): -1690.2601249271
Atomization enthalpy at 298.15 K (kcal/mol): -1699.742413426
Atomization free energy at 298.15 K (kcal/mol): -1562.808654464