Molecule SMILES: O=CC1CC2=CC=NN12
Rotational constants A, B, C (GHz): 4.50811, 1.19684, 1.01702
Dipole moment mu (Debye): 1.8488
Isotropic polarizability alpha (Bohr^3): 72.5
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): -0.0462
HOMO-LUMO gap (Hartree): 0.1988
Electronic spatial extent r2 (Bohr^2): 1119.215
Zero-point vibrational energy (Hartree): 0.113723
Internal energy at 0 K (Hartree): -416.792907
Internal energy at 298.15 K (Hartree): -416.785497
Enthalpy at 298.15 K (Hartree): -416.784553
Free energy at 298.15 K (Hartree): -416.826019
Heat capacity at 298.15 K (cal/mol K): 26.604
Atomization energy at 0 K (kcal/mol): -1555.1781450241
Atomization energy at 298.15 K (kcal/mol): -1563.8603595481
Atomization enthalpy at 298.15 K (kcal/mol): -1572.157283546
Atomization free energy at 298.15 K (kcal/mol): -1452.8270345611