Molecule SMILES: CCn1c(ccn1)N
Rotational constants A, B, C (GHz): 3.21126, 1.99123, 1.3621
Dipole moment mu (Debye): 3.2356
Isotropic polarizability alpha (Bohr^3): 70.81
HOMO energy (Hartree): -0.2013
LUMO energy (Hartree): 0.0423
HOMO-LUMO gap (Hartree): 0.2436
Electronic spatial extent r2 (Bohr^2): 927.1451
Zero-point vibrational energy (Hartree): 0.144103
Internal energy at 0 K (Hartree): -360.065247
Internal energy at 298.15 K (Hartree): -360.057224
Enthalpy at 298.15 K (Hartree): -360.05628
Free energy at 298.15 K (Hartree): -360.098015
Heat capacity at 298.15 K (cal/mol K): 29.352
Atomization energy at 0 K (kcal/mol): -1617.308438623
Atomization energy at 298.15 K (kcal/mol): -1627.382468109
Atomization enthalpy at 298.15 K (kcal/mol): -1636.866011626
Atomization free energy at 298.15 K (kcal/mol): -1503.760057564