Molecule SMILES: CC1OC2C3CC1(C)C23
Rotational constants A, B, C (GHz): 2.33822, 1.97779, 1.43309
Dipole moment mu (Debye): 1.519
Isotropic polarizability alpha (Bohr^3): 80.72
HOMO energy (Hartree): -0.2236
LUMO energy (Hartree): 0.0831
HOMO-LUMO gap (Hartree): 0.3067
Electronic spatial extent r2 (Bohr^2): 1011.0568
Zero-point vibrational energy (Hartree): 0.18317
Internal energy at 0 K (Hartree): -387.071622
Internal energy at 298.15 K (Hartree): -387.063652
Enthalpy at 298.15 K (Hartree): -387.062707
Free energy at 298.15 K (Hartree): -387.103403
Heat capacity at 298.15 K (cal/mol K): 32.609
Atomization energy at 0 K (kcal/mol): -2026.597418819
Atomization energy at 298.15 K (kcal/mol): -2040.260799785
Atomization enthalpy at 298.15 K (kcal/mol): -2052.115072304
Atomization free energy at 298.15 K (kcal/mol): -1883.914422399