Molecule SMILES: C1OC2CC3CC12CO3
Rotational constants A, B, C (GHz): 3.046, 1.81604, 1.52382
Dipole moment mu (Debye): 1.0687
Isotropic polarizability alpha (Bohr^3): 73.53
HOMO energy (Hartree): -0.2438
LUMO energy (Hartree): 0.0758
HOMO-LUMO gap (Hartree): 0.3195
Electronic spatial extent r2 (Bohr^2): 921.0787
Zero-point vibrational energy (Hartree): 0.162807
Internal energy at 0 K (Hartree): -422.997128
Internal energy at 298.15 K (Hartree): -422.990646
Enthalpy at 298.15 K (Hartree): -422.989702
Free energy at 298.15 K (Hartree): -423.027611
Heat capacity at 298.15 K (cal/mol K): 27.528
Atomization energy at 0 K (kcal/mol): -1843.518530524
Atomization energy at 298.15 K (kcal/mol): -1856.3379118851
Atomization enthalpy at 298.15 K (kcal/mol): -1867.006819903
Atomization free energy at 298.15 K (kcal/mol): -1713.1359655221