Molecule SMILES: CC1C2C3OCC1(C)C23
Rotational constants A, B, C (GHz): 2.10632, 1.92662, 1.65266
Dipole moment mu (Debye): 1.6134
Isotropic polarizability alpha (Bohr^3): 80.57
HOMO energy (Hartree): -0.2232
LUMO energy (Hartree): 0.0863
HOMO-LUMO gap (Hartree): 0.3095
Electronic spatial extent r2 (Bohr^2): 994.1468
Zero-point vibrational energy (Hartree): 0.183425
Internal energy at 0 K (Hartree): -387.06867
Internal energy at 298.15 K (Hartree): -387.060693
Enthalpy at 298.15 K (Hartree): -387.059749
Free energy at 298.15 K (Hartree): -387.100437
Heat capacity at 298.15 K (cal/mol K): 32.514
Atomization energy at 0 K (kcal/mol): -2024.745012251
Atomization energy at 298.15 K (kcal/mol): -2038.4040006541
Atomization enthalpy at 298.15 K (kcal/mol): -2050.258900682
Atomization free energy at 298.15 K (kcal/mol): -1882.053230705