Molecule SMILES: CC1(C)C2C3OC1(C)C23
Rotational constants A, B, C (GHz): 2.24761, 1.84536, 1.60678
Dipole moment mu (Debye): 1.5667
Isotropic polarizability alpha (Bohr^3): 80.85
HOMO energy (Hartree): -0.2243
LUMO energy (Hartree): 0.0814
HOMO-LUMO gap (Hartree): 0.3057
Electronic spatial extent r2 (Bohr^2): 1002.6913
Zero-point vibrational energy (Hartree): 0.1806
Internal energy at 0 K (Hartree): -387.039193
Internal energy at 298.15 K (Hartree): -387.03052
Enthalpy at 298.15 K (Hartree): -387.029576
Free energy at 298.15 K (Hartree): -387.071476
Heat capacity at 298.15 K (cal/mol K): 34.911
Atomization energy at 0 K (kcal/mol): -2006.2479294581
Atomization energy at 298.15 K (kcal/mol): -2019.4701715971
Atomization enthalpy at 298.15 K (kcal/mol): -2031.325071625
Atomization free energy at 298.15 K (kcal/mol): -1863.8799425561