Molecule SMILES: CC1OC2C3CCC12O3
Rotational constants A, B, C (GHz): 3.33608, 1.47045, 1.36968
Dipole moment mu (Debye): 0.8023
Isotropic polarizability alpha (Bohr^3): 75.89
HOMO energy (Hartree): -0.244
LUMO energy (Hartree): 0.0322
HOMO-LUMO gap (Hartree): 0.2763
Electronic spatial extent r2 (Bohr^2): 1023.0242
Zero-point vibrational energy (Hartree): 0.159227
Internal energy at 0 K (Hartree): -422.896764
Internal energy at 298.15 K (Hartree): -422.889259
Enthalpy at 298.15 K (Hartree): -422.888314
Free energy at 298.15 K (Hartree): -422.92825
Heat capacity at 298.15 K (cal/mol K): 30.572
Atomization energy at 0 K (kcal/mol): -1780.5392172481
Atomization energy at 298.15 K (kcal/mol): -1792.7166569021
Atomization enthalpy at 298.15 K (kcal/mol): -1803.384937411
Atomization free energy at 298.15 K (kcal/mol): -1650.786043773