Molecule SMILES: CC1C2CCOC(C)C12
Rotational constants A, B, C (GHz): 1.99885, 1.79525, 1.2998
Dipole moment mu (Debye): 1.1776
Isotropic polarizability alpha (Bohr^3): 85.05
HOMO energy (Hartree): -0.2409
LUMO energy (Hartree): 0.0773
HOMO-LUMO gap (Hartree): 0.3182
Electronic spatial extent r2 (Bohr^2): 1129.0826
Zero-point vibrational energy (Hartree): 0.207382
Internal energy at 0 K (Hartree): -388.293205
Internal energy at 298.15 K (Hartree): -388.284406
Enthalpy at 298.15 K (Hartree): -388.283462
Free energy at 298.15 K (Hartree): -388.326029
Heat capacity at 298.15 K (cal/mol K): 34.945
Atomization energy at 0 K (kcal/mol): -2165.3001256521
Atomization energy at 298.15 K (kcal/mol): -2180.2204071451
Atomization enthalpy at 298.15 K (kcal/mol): -2193.261299183
Atomization free energy at 298.15 K (kcal/mol): -2009.9006593471