Molecule SMILES: CC1C2OC3(CC3)C12O
Rotational constants A, B, C (GHz): 2.34292, 1.61509, 1.34676
Dipole moment mu (Debye): 2.1404
Isotropic polarizability alpha (Bohr^3): 75.78
HOMO energy (Hartree): -0.2237
LUMO energy (Hartree): 0.0669
HOMO-LUMO gap (Hartree): 0.2906
Electronic spatial extent r2 (Bohr^2): 1060.894
Zero-point vibrational energy (Hartree): 0.157104
Internal energy at 0 K (Hartree): -422.960172
Internal energy at 298.15 K (Hartree): -422.951421
Enthalpy at 298.15 K (Hartree): -422.950477
Free energy at 298.15 K (Hartree): -422.99304
Heat capacity at 298.15 K (cal/mol K): 33.923
Atomization energy at 0 K (kcal/mol): -1820.3283079201
Atomization energy at 298.15 K (kcal/mol): -1831.72387136
Atomization enthalpy at 298.15 K (kcal/mol): -1842.392779378
Atomization free energy at 298.15 K (kcal/mol): -1691.442351883