Molecule SMILES: CC1C2C3OC(C)C2C13
Rotational constants A, B, C (GHz): 4.42133, 1.18981, 1.12411
Dipole moment mu (Debye): 1.4502
Isotropic polarizability alpha (Bohr^3): 82.41
HOMO energy (Hartree): -0.2334
LUMO energy (Hartree): 0.0985
HOMO-LUMO gap (Hartree): 0.3319
Electronic spatial extent r2 (Bohr^2): 1187.1731
Zero-point vibrational energy (Hartree): 0.183502
Internal energy at 0 K (Hartree): -387.056001
Internal energy at 298.15 K (Hartree): -387.048095
Enthalpy at 298.15 K (Hartree): -387.047151
Free energy at 298.15 K (Hartree): -387.087998
Heat capacity at 298.15 K (cal/mol K): 31.84
Atomization energy at 0 K (kcal/mol): -2016.79510073
Atomization energy at 298.15 K (kcal/mol): -2030.498642272
Atomization enthalpy at 298.15 K (kcal/mol): -2042.3535423
Atomization free energy at 298.15 K (kcal/mol): -1874.2476462541