Molecule SMILES: CC1C2CC1(C)OC2
Rotational constants A, B, C (GHz): 2.73888, 2.37186, 1.70219
Dipole moment mu (Debye): 1.5394
Isotropic polarizability alpha (Bohr^3): 74.45
HOMO energy (Hartree): -0.23
LUMO energy (Hartree): 0.0889
HOMO-LUMO gap (Hartree): 0.3189
Electronic spatial extent r2 (Bohr^2): 873.271
Zero-point vibrational energy (Hartree): 0.177654
Internal energy at 0 K (Hartree): -348.994057
Internal energy at 298.15 K (Hartree): -348.986457
Enthalpy at 298.15 K (Hartree): -348.985513
Free energy at 298.15 K (Hartree): -349.025246
Heat capacity at 298.15 K (cal/mol K): 30.413
Atomization energy at 0 K (kcal/mol): -1881.772734182
Atomization energy at 298.15 K (kcal/mol): -1894.779113225
Atomization enthalpy at 298.15 K (kcal/mol): -1906.041644757
Atomization free energy at 298.15 K (kcal/mol): -1747.845370839