Molecule SMILES: CC1C2OC2C2C(O)C12
Rotational constants A, B, C (GHz): 2.17126, 1.9478, 1.59556
Dipole moment mu (Debye): 3.081
Isotropic polarizability alpha (Bohr^3): 73.08
HOMO energy (Hartree): -0.2319
LUMO energy (Hartree): 0.0658
HOMO-LUMO gap (Hartree): 0.2978
Electronic spatial extent r2 (Bohr^2): 958.6502
Zero-point vibrational energy (Hartree): 0.160584
Internal energy at 0 K (Hartree): -422.997062
Internal energy at 298.15 K (Hartree): -422.989543
Enthalpy at 298.15 K (Hartree): -422.988599
Free energy at 298.15 K (Hartree): -423.028611
Heat capacity at 298.15 K (cal/mol K): 30.705
Atomization energy at 0 K (kcal/mol): -1843.4771149301
Atomization energy at 298.15 K (kcal/mol): -1855.6457694581
Atomization enthalpy at 298.15 K (kcal/mol): -1866.314677476
Atomization free energy at 298.15 K (kcal/mol): -1713.763474522