Molecule SMILES: CCn1c(c(cn1)C)N
Rotational constants A, B, C (GHz): 3.00102, 1.25139, 0.95963
Dipole moment mu (Debye): 3.0701
Isotropic polarizability alpha (Bohr^3): 83.4
HOMO energy (Hartree): -0.2012
LUMO energy (Hartree): 0.0367
HOMO-LUMO gap (Hartree): 0.238
Electronic spatial extent r2 (Bohr^2): 1290.0356
Zero-point vibrational energy (Hartree): 0.171676
Internal energy at 0 K (Hartree): -399.358956
Internal energy at 298.15 K (Hartree): -399.349121
Enthalpy at 298.15 K (Hartree): -399.348176
Free energy at 298.15 K (Hartree): -399.394163
Heat capacity at 298.15 K (cal/mol K): 35.268
Atomization energy at 0 K (kcal/mol): -1897.422808642
Atomization energy at 298.15 K (kcal/mol): -1909.0260775611
Atomization enthalpy at 298.15 K (kcal/mol): -1920.287354075
Atomization free energy at 298.15 K (kcal/mol): -1762.906841857