Molecule SMILES: CCC1(C)CC2(C)NC12
Rotational constants A, B, C (GHz): 3.06341, 1.10824, 1.03104
Dipole moment mu (Debye): 1.6694
Isotropic polarizability alpha (Bohr^3): 89.84
HOMO energy (Hartree): -0.2187
LUMO energy (Hartree): 0.0818
HOMO-LUMO gap (Hartree): 0.3005
Electronic spatial extent r2 (Bohr^2): 1343.7453
Zero-point vibrational energy (Hartree): 0.216239
Internal energy at 0 K (Hartree): -368.385883
Internal energy at 298.15 K (Hartree): -368.375947
Enthalpy at 298.15 K (Hartree): -368.375003
Free energy at 298.15 K (Hartree): -368.419921
Heat capacity at 298.15 K (cal/mol K): 38.659
Atomization energy at 0 K (kcal/mol): -2211.185466259
Atomization energy at 298.15 K (kcal/mol): -2226.2808227631
Atomization enthalpy at 298.15 K (kcal/mol): -2239.914710806
Atomization free energy at 298.15 K (kcal/mol): -2049.8102317471