Molecule SMILES: Cc1c2n(nc1N)CC2
Rotational constants A, B, C (GHz): 3.04973, 1.49861, 1.03126
Dipole moment mu (Debye): 2.4668
Isotropic polarizability alpha (Bohr^3): 81.65
HOMO energy (Hartree): -0.1907
LUMO energy (Hartree): 0.0363
HOMO-LUMO gap (Hartree): 0.227
Electronic spatial extent r2 (Bohr^2): 1153.3813
Zero-point vibrational energy (Hartree): 0.149517
Internal energy at 0 K (Hartree): -398.119726
Internal energy at 298.15 K (Hartree): -398.111219
Enthalpy at 298.15 K (Hartree): -398.110275
Free energy at 298.15 K (Hartree): -398.152991
Heat capacity at 298.15 K (cal/mol K): 31.5
Atomization energy at 0 K (kcal/mol): -1747.6464504861
Atomization energy at 298.15 K (kcal/mol): -1758.3059458691
Atomization enthalpy at 298.15 K (kcal/mol): -1768.381857882
Atomization free energy at 298.15 K (kcal/mol): -1625.2828229951