Molecule SMILES: CC1C2OC1(C)C1CC21
Rotational constants A, B, C (GHz): 2.55482, 1.72286, 1.43766
Dipole moment mu (Debye): 1.5343
Isotropic polarizability alpha (Bohr^3): 81.01
HOMO energy (Hartree): -0.2374
LUMO energy (Hartree): 0.0956
HOMO-LUMO gap (Hartree): 0.333
Electronic spatial extent r2 (Bohr^2): 1033.0612
Zero-point vibrational energy (Hartree): 0.183114
Internal energy at 0 K (Hartree): -387.049375
Internal energy at 298.15 K (Hartree): -387.041419
Enthalpy at 298.15 K (Hartree): -387.040475
Free energy at 298.15 K (Hartree): -387.081036
Heat capacity at 298.15 K (cal/mol K): 32.954
Atomization energy at 0 K (kcal/mol): -2012.637226096
Atomization energy at 298.15 K (kcal/mol): -2026.309392188
Atomization enthalpy at 298.15 K (kcal/mol): -2038.164292216
Atomization free energy at 298.15 K (kcal/mol): -1869.878928596