Molecule SMILES: CC1(C)C(CO)C2CN12
Rotational constants A, B, C (GHz): 2.30955, 1.33038, 1.13846
Dipole moment mu (Debye): 2.4224
Isotropic polarizability alpha (Bohr^3): 81.59
HOMO energy (Hartree): -0.2273
LUMO energy (Hartree): 0.0684
HOMO-LUMO gap (Hartree): 0.2957
Electronic spatial extent r2 (Bohr^2): 1219.8474
Zero-point vibrational energy (Hartree): 0.192886
Internal energy at 0 K (Hartree): -404.3006
Internal energy at 298.15 K (Hartree): -404.290952
Enthalpy at 298.15 K (Hartree): -404.290008
Free energy at 298.15 K (Hartree): -404.334571
Heat capacity at 298.15 K (cal/mol K): 36.934
Atomization energy at 0 K (kcal/mol): -2021.336383363
Atomization energy at 298.15 K (kcal/mol): -2034.8347294621
Atomization enthalpy at 298.15 K (kcal/mol): -2047.282625495
Atomization free energy at 298.15 K (kcal/mol): -1873.034043848