Molecule SMILES: CC12C3OC4C1C4(C)C23
Rotational constants A, B, C (GHz): 2.82993, 1.72362, 1.41239
Dipole moment mu (Debye): 1.4712
Isotropic polarizability alpha (Bohr^3): 77.85
HOMO energy (Hartree): -0.2193
LUMO energy (Hartree): 0.0962
HOMO-LUMO gap (Hartree): 0.3155
Electronic spatial extent r2 (Bohr^2): 1006.1423
Zero-point vibrational energy (Hartree): 0.159301
Internal energy at 0 K (Hartree): -385.844079
Internal energy at 298.15 K (Hartree): -385.836459
Enthalpy at 298.15 K (Hartree): -385.835514
Free energy at 298.15 K (Hartree): -385.875664
Heat capacity at 298.15 K (cal/mol K): 30.773
Atomization energy at 0 K (kcal/mol): -1884.1547583461
Atomization energy at 298.15 K (kcal/mol): -1896.260661974
Atomization enthalpy at 298.15 K (kcal/mol): -1906.928942483
Atomization free energy at 298.15 K (kcal/mol): -1754.719731934