Molecule SMILES: c1c2n(nn1)CC2
Rotational constants A, B, C (GHz): 6.97393, 2.94237, 2.12541
Dipole moment mu (Debye): 5.1764
Isotropic polarizability alpha (Bohr^3): 56.12
HOMO energy (Hartree): -0.2523
LUMO energy (Hartree): 0.0088
HOMO-LUMO gap (Hartree): 0.2611
Electronic spatial extent r2 (Bohr^2): 579.9325
Zero-point vibrational energy (Hartree): 0.093099
Internal energy at 0 K (Hartree): -319.515995
Internal energy at 298.15 K (Hartree): -319.510864
Enthalpy at 298.15 K (Hartree): -319.509919
Free energy at 298.15 K (Hartree): -319.544908
Heat capacity at 298.15 K (cal/mol K): 18.834
Atomization energy at 0 K (kcal/mol): -1177.181156131
Atomization energy at 298.15 K (kcal/mol): -1184.6265504161
Atomization enthalpy at 298.15 K (kcal/mol): -1191.145113908
Atomization free energy at 298.15 K (kcal/mol): -1097.0827698261