Molecule SMILES: CC1(C)C2OCC12CO
Rotational constants A, B, C (GHz): 2.29582, 1.47851, 1.10768
Dipole moment mu (Debye): 2.9804
Isotropic polarizability alpha (Bohr^3): 79.17
HOMO energy (Hartree): -0.2245
LUMO energy (Hartree): 0.0691
HOMO-LUMO gap (Hartree): 0.2936
Electronic spatial extent r2 (Bohr^2): 1189.3216
Zero-point vibrational energy (Hartree): 0.180602
Internal energy at 0 K (Hartree): -424.177634
Internal energy at 298.15 K (Hartree): -424.167977
Enthalpy at 298.15 K (Hartree): -424.167033
Free energy at 298.15 K (Hartree): -424.211755
Heat capacity at 298.15 K (cal/mol K): 36.327
Atomization energy at 0 K (kcal/mol): -1956.4450501641
Atomization energy at 298.15 K (kcal/mol): -1969.049195938
Atomization enthalpy at 298.15 K (kcal/mol): -1980.904095966
Atomization free energy at 298.15 K (kcal/mol): -1814.974401132