Molecule SMILES: CC1CC2(C)OC12
Rotational constants A, B, C (GHz): 6.02812, 2.05723, 1.8213
Dipole moment mu (Debye): 1.8176
Isotropic polarizability alpha (Bohr^3): 64.3
HOMO energy (Hartree): -0.2433
LUMO energy (Hartree): 0.0925
HOMO-LUMO gap (Hartree): 0.3357
Electronic spatial extent r2 (Bohr^2): 762.781
Zero-point vibrational energy (Hartree): 0.147372
Internal energy at 0 K (Hartree): -309.693538
Internal energy at 298.15 K (Hartree): -309.686393
Enthalpy at 298.15 K (Hartree): -309.685449
Free energy at 298.15 K (Hartree): -309.724128
Heat capacity at 298.15 K (cal/mol K): 27.121
Atomization energy at 0 K (kcal/mol): -1597.385027873
Atomization energy at 298.15 K (kcal/mol): -1608.0106377701
Atomization enthalpy at 298.15 K (kcal/mol): -1617.494808796
Atomization free energy at 298.15 K (kcal/mol): -1485.5798668161