Molecule SMILES: CC1NC1C1(C)NC1C
Rotational constants A, B, C (GHz): 2.12097, 1.40782, 1.08996
Dipole moment mu (Debye): 1.8774
Isotropic polarizability alpha (Bohr^3): 86.48
HOMO energy (Hartree): -0.2342
LUMO energy (Hartree): 0.0739
HOMO-LUMO gap (Hartree): 0.3081
Electronic spatial extent r2 (Bohr^2): 1267.6906
Zero-point vibrational energy (Hartree): 0.204816
Internal energy at 0 K (Hartree): -384.428229
Internal energy at 298.15 K (Hartree): -384.418036
Enthalpy at 298.15 K (Hartree): -384.417091
Free energy at 298.15 K (Hartree): -384.463457
Heat capacity at 298.15 K (cal/mol K): 38.257
Atomization energy at 0 K (kcal/mol): -2089.153791029
Atomization energy at 298.15 K (kcal/mol): -2103.198697467
Atomization enthalpy at 298.15 K (kcal/mol): -2116.238961996
Atomization free energy at 298.15 K (kcal/mol): -1934.902666194