Molecule SMILES: CC1NC1(C)CN1CC1
Rotational constants A, B, C (GHz): 3.17216, 0.97215, 0.88153
Dipole moment mu (Debye): 2.1299
Isotropic polarizability alpha (Bohr^3): 87.14
HOMO energy (Hartree): -0.231
LUMO energy (Hartree): 0.0877
HOMO-LUMO gap (Hartree): 0.3187
Electronic spatial extent r2 (Bohr^2): 1462.0852
Zero-point vibrational energy (Hartree): 0.204839
Internal energy at 0 K (Hartree): -384.418908
Internal energy at 298.15 K (Hartree): -384.408836
Enthalpy at 298.15 K (Hartree): -384.407892
Free energy at 298.15 K (Hartree): -384.454171
Heat capacity at 298.15 K (cal/mol K): 37.428
Atomization energy at 0 K (kcal/mol): -2083.30477964
Atomization energy at 298.15 K (kcal/mol): -2097.4256146671
Atomization enthalpy at 298.15 K (kcal/mol): -2110.466506705
Atomization free energy at 298.15 K (kcal/mol): -1929.07561762