Molecule SMILES: CC1C2CC3(C)C2OC13
Rotational constants A, B, C (GHz): 2.64851, 1.64598, 1.48279
Dipole moment mu (Debye): 1.6033
Isotropic polarizability alpha (Bohr^3): 81.17
HOMO energy (Hartree): -0.2341
LUMO energy (Hartree): 0.0805
HOMO-LUMO gap (Hartree): 0.3147
Electronic spatial extent r2 (Bohr^2): 1030.1311
Zero-point vibrational energy (Hartree): 0.183678
Internal energy at 0 K (Hartree): -387.056806
Internal energy at 298.15 K (Hartree): -387.04901
Enthalpy at 298.15 K (Hartree): -387.048065
Free energy at 298.15 K (Hartree): -387.08851
Heat capacity at 298.15 K (cal/mol K): 31.981
Atomization energy at 0 K (kcal/mol): -2017.3002454751
Atomization energy at 298.15 K (kcal/mol): -2031.0728130071
Atomization enthalpy at 298.15 K (kcal/mol): -2042.927085526
Atomization free energy at 298.15 K (kcal/mol): -1874.5689308621