Molecule SMILES: CC1(C)CC2(O)CN1C2
Rotational constants A, B, C (GHz): 2.92601, 1.35176, 1.32567
Dipole moment mu (Debye): 0.6334
Isotropic polarizability alpha (Bohr^3): 81.17
HOMO energy (Hartree): -0.2254
LUMO energy (Hartree): 0.0684
HOMO-LUMO gap (Hartree): 0.2938
Electronic spatial extent r2 (Bohr^2): 1112.9051
Zero-point vibrational energy (Hartree): 0.194607
Internal energy at 0 K (Hartree): -404.319037
Internal energy at 298.15 K (Hartree): -404.310384
Enthalpy at 298.15 K (Hartree): -404.30944
Free energy at 298.15 K (Hartree): -404.351393
Heat capacity at 298.15 K (cal/mol K): 35.515
Atomization energy at 0 K (kcal/mol): -2032.905766796
Atomization energy at 298.15 K (kcal/mol): -2047.0284843501
Atomization enthalpy at 298.15 K (kcal/mol): -2059.476380383
Atomization free energy at 298.15 K (kcal/mol): -1883.590000246