Molecule SMILES: CCC1(C)CC2NC12
Rotational constants A, B, C (GHz): 3.35795, 1.63661, 1.45719
Dipole moment mu (Debye): 1.5581
Isotropic polarizability alpha (Bohr^3): 78.04
HOMO energy (Hartree): -0.2243
LUMO energy (Hartree): 0.0881
HOMO-LUMO gap (Hartree): 0.3124
Electronic spatial extent r2 (Bohr^2): 991.4783
Zero-point vibrational energy (Hartree): 0.188704
Internal energy at 0 K (Hartree): -329.088826
Internal energy at 298.15 K (Hartree): -329.080495
Enthalpy at 298.15 K (Hartree): -329.079551
Free energy at 298.15 K (Hartree): -329.121024
Heat capacity at 298.15 K (cal/mol K): 32.607
Atomization energy at 0 K (kcal/mol): -1928.970196108
Atomization energy at 298.15 K (kcal/mol): -1942.4064188161
Atomization enthalpy at 298.15 K (kcal/mol): -1954.261946353
Atomization free energy at 298.15 K (kcal/mol): -1788.938425213