Molecule SMILES: CNc1cc2n(c1)CC2
Rotational constants A, B, C (GHz): 5.20094, 1.02805, 0.88077
Dipole moment mu (Debye): 1.4587
Isotropic polarizability alpha (Bohr^3): 86.53
HOMO energy (Hartree): -0.1675
LUMO energy (Hartree): 0.0506
HOMO-LUMO gap (Hartree): 0.2181
Electronic spatial extent r2 (Bohr^2): 1337.4032
Zero-point vibrational energy (Hartree): 0.161318
Internal energy at 0 K (Hartree): -382.060122
Internal energy at 298.15 K (Hartree): -382.051796
Enthalpy at 298.15 K (Hartree): -382.050851
Free energy at 298.15 K (Hartree): -382.093119
Heat capacity at 298.15 K (cal/mol K): 31.602
Atomization energy at 0 K (kcal/mol): -1858.848575394
Atomization energy at 298.15 K (kcal/mol): -1870.5108301591
Atomization enthalpy at 298.15 K (kcal/mol): -1881.179110668
Atomization free energy at 298.15 K (kcal/mol): -1729.939401524