Molecule SMILES: OC1C2C1C1=CC=NN21
Rotational constants A, B, C (GHz): 4.84228, 1.26484, 1.15799
Dipole moment mu (Debye): 2.1585
Isotropic polarizability alpha (Bohr^3): 71.71
HOMO energy (Hartree): -0.2356
LUMO energy (Hartree): 0.0028
HOMO-LUMO gap (Hartree): 0.2385
Electronic spatial extent r2 (Bohr^2): 1035.9207
Zero-point vibrational energy (Hartree): 0.114563
Internal energy at 0 K (Hartree): -416.74561
Internal energy at 298.15 K (Hartree): -416.738888
Enthalpy at 298.15 K (Hartree): -416.737944
Free energy at 298.15 K (Hartree): -416.77666
Heat capacity at 298.15 K (cal/mol K): 26.514
Atomization energy at 0 K (kcal/mol): -1525.4988518511
Atomization energy at 298.15 K (kcal/mol): -1534.612792567
Atomization enthalpy at 298.15 K (kcal/mol): -1542.909716565
Atomization free energy at 298.15 K (kcal/mol): -1421.8538178301