Molecule SMILES: c1[nH]c(c(n1)N)C2CC2
Rotational constants A, B, C (GHz): 2.95288, 1.38839, 0.99704
Dipole moment mu (Debye): 3.224
Isotropic polarizability alpha (Bohr^3): 79.19
HOMO energy (Hartree): -0.1781
LUMO energy (Hartree): 0.0379
HOMO-LUMO gap (Hartree): 0.216
Electronic spatial extent r2 (Bohr^2): 1179.8629
Zero-point vibrational energy (Hartree): 0.150292
Internal energy at 0 K (Hartree): -398.153558
Internal energy at 298.15 K (Hartree): -398.145257
Enthalpy at 298.15 K (Hartree): -398.144313
Free energy at 298.15 K (Hartree): -398.186825
Heat capacity at 298.15 K (cal/mol K): 31.654
Atomization energy at 0 K (kcal/mol): -1768.876334974
Atomization energy at 298.15 K (kcal/mol): -1779.665097211
Atomization enthalpy at 298.15 K (kcal/mol): -1789.741009224
Atomization free energy at 298.15 K (kcal/mol): -1646.513962501