Molecule SMILES: CC1C2OCC2(C)N1C
Rotational constants A, B, C (GHz): 2.19801, 1.64643, 1.26783
Dipole moment mu (Debye): 2.2696
Isotropic polarizability alpha (Bohr^3): 82.15
HOMO energy (Hartree): -0.1996
LUMO energy (Hartree): 0.0642
HOMO-LUMO gap (Hartree): 0.2638
Electronic spatial extent r2 (Bohr^2): 1133.098
Zero-point vibrational energy (Hartree): 0.192397
Internal energy at 0 K (Hartree): -404.303239
Internal energy at 298.15 K (Hartree): -404.293703
Enthalpy at 298.15 K (Hartree): -404.292759
Free energy at 298.15 K (Hartree): -404.336976
Heat capacity at 298.15 K (cal/mol K): 36.109
Atomization energy at 0 K (kcal/mol): -2022.9923796141
Atomization energy at 298.15 K (kcal/mol): -2036.561006721
Atomization enthalpy at 298.15 K (kcal/mol): -2049.008902754
Atomization free energy at 298.15 K (kcal/mol): -1874.543202993