Molecule SMILES: CC12C3CC1(C)OC23
Rotational constants A, B, C (GHz): 2.87764, 2.31918, 1.92886
Dipole moment mu (Debye): 1.8201
Isotropic polarizability alpha (Bohr^3): 71.3
HOMO energy (Hartree): -0.2226
LUMO energy (Hartree): 0.0895
HOMO-LUMO gap (Hartree): 0.3121
Electronic spatial extent r2 (Bohr^2): 818.5587
Zero-point vibrational energy (Hartree): 0.152973
Internal energy at 0 K (Hartree): -347.751496
Internal energy at 298.15 K (Hartree): -347.744054
Enthalpy at 298.15 K (Hartree): -347.74311
Free energy at 298.15 K (Hartree): -347.782613
Heat capacity at 298.15 K (cal/mol K): 29.168
Atomization energy at 0 K (kcal/mol): -1729.906143547
Atomization energy at 298.15 K (kcal/mol): -1741.2345635241
Atomization enthalpy at 298.15 K (kcal/mol): -1751.311103046
Atomization free energy at 298.15 K (kcal/mol): -1609.3045613281