Molecule SMILES: CC1CC2(C)NC2CO1
Rotational constants A, B, C (GHz): 2.69802, 1.40129, 1.06886
Dipole moment mu (Debye): 2.5655
Isotropic polarizability alpha (Bohr^3): 82.53
HOMO energy (Hartree): -0.2352
LUMO energy (Hartree): 0.0725
HOMO-LUMO gap (Hartree): 0.3077
Electronic spatial extent r2 (Bohr^2): 1219.9934
Zero-point vibrational energy (Hartree): 0.195056
Internal energy at 0 K (Hartree): -404.341668
Internal energy at 298.15 K (Hartree): -404.332876
Enthalpy at 298.15 K (Hartree): -404.331932
Free energy at 298.15 K (Hartree): -404.374633
Heat capacity at 298.15 K (cal/mol K): 34.684
Atomization energy at 0 K (kcal/mol): -2047.1069229751
Atomization energy at 298.15 K (kcal/mol): -2061.1424167781
Atomization enthalpy at 298.15 K (kcal/mol): -2073.590312811
Atomization free energy at 298.15 K (kcal/mol): -1898.1733094061