Molecule SMILES: CC1OC2C3C(O)C2C13
Rotational constants A, B, C (GHz): 4.5254, 1.20843, 1.14021
Dipole moment mu (Debye): 2.4127
Isotropic polarizability alpha (Bohr^3): 74.84
HOMO energy (Hartree): -0.2353
LUMO energy (Hartree): 0.0786
HOMO-LUMO gap (Hartree): 0.3139
Electronic spatial extent r2 (Bohr^2): 1122.4123
Zero-point vibrational energy (Hartree): 0.160028
Internal energy at 0 K (Hartree): -422.982632
Internal energy at 298.15 K (Hartree): -422.975037
Enthalpy at 298.15 K (Hartree): -422.974092
Free energy at 298.15 K (Hartree): -423.01434
Heat capacity at 298.15 K (cal/mol K): 30.54
Atomization energy at 0 K (kcal/mol): -1834.4221600601
Atomization energy at 298.15 K (kcal/mol): -1846.5431239041
Atomization enthalpy at 298.15 K (kcal/mol): -1857.211404413
Atomization free energy at 298.15 K (kcal/mol): -1704.808293583