Molecule SMILES: CC1OC2(C)CC12C
Rotational constants A, B, C (GHz): 2.82317, 1.97249, 1.49032
Dipole moment mu (Debye): 1.6459
Isotropic polarizability alpha (Bohr^3): 75.56
HOMO energy (Hartree): -0.2223
LUMO energy (Hartree): 0.0851
HOMO-LUMO gap (Hartree): 0.3074
Electronic spatial extent r2 (Bohr^2): 962.8658
Zero-point vibrational energy (Hartree): 0.175002
Internal energy at 0 K (Hartree): -348.983282
Internal energy at 298.15 K (Hartree): -348.974539
Enthalpy at 298.15 K (Hartree): -348.973594
Free energy at 298.15 K (Hartree): -349.015734
Heat capacity at 298.15 K (cal/mol K): 33.207
Atomization energy at 0 K (kcal/mol): -1875.011324707
Atomization energy at 298.15 K (kcal/mol): -1887.300460963
Atomization enthalpy at 298.15 K (kcal/mol): -1898.562364986
Atomization free energy at 298.15 K (kcal/mol): -1741.876505231