Molecule SMILES: CC1C2OC2(C)C1C
Rotational constants A, B, C (GHz): 3.15058, 1.89194, 1.47428
Dipole moment mu (Debye): 1.7728
Isotropic polarizability alpha (Bohr^3): 74.6
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): 0.0883
HOMO-LUMO gap (Hartree): 0.3307
Electronic spatial extent r2 (Bohr^2): 955.8703
Zero-point vibrational energy (Hartree): 0.175284
Internal energy at 0 K (Hartree): -348.984158
Internal energy at 298.15 K (Hartree): -348.975483
Enthalpy at 298.15 K (Hartree): -348.974539
Free energy at 298.15 K (Hartree): -349.016636
Heat capacity at 298.15 K (cal/mol K): 32.802
Atomization energy at 0 K (kcal/mol): -1875.561022591
Atomization energy at 298.15 K (kcal/mol): -1887.892829459
Atomization enthalpy at 298.15 K (kcal/mol): -1899.155360991
Atomization free energy at 298.15 K (kcal/mol): -1742.442518349