Molecule SMILES: Cn1c2c(nn1)CCN2
Rotational constants A, B, C (GHz): 3.23684, 1.60101, 1.09763
Dipole moment mu (Debye): 5.1601
Isotropic polarizability alpha (Bohr^3): 75.85
HOMO energy (Hartree): -0.2003
LUMO energy (Hartree): 0.0172
HOMO-LUMO gap (Hartree): 0.2175
Electronic spatial extent r2 (Bohr^2): 1076.9583
Zero-point vibrational energy (Hartree): 0.139231
Internal energy at 0 K (Hartree): -414.175443
Internal energy at 298.15 K (Hartree): -414.167727
Enthalpy at 298.15 K (Hartree): -414.166782
Free energy at 298.15 K (Hartree): -414.207928
Heat capacity at 298.15 K (cal/mol K): 28.545
Atomization energy at 0 K (kcal/mol): -1634.005198095
Atomization energy at 298.15 K (kcal/mol): -1644.271872844
Atomization enthalpy at 298.15 K (kcal/mol): -1653.754161343
Atomization free energy at 298.15 K (kcal/mol): -1517.529487551