Molecule SMILES: C1=C2C3C4C1C1C2C3N41
Rotational constants A, B, C (GHz): 3.07342, 2.70761, 2.46857
Dipole moment mu (Debye): 1.048
Isotropic polarizability alpha (Bohr^3): 76.08
HOMO energy (Hartree): -0.186
LUMO energy (Hartree): -0.0825
HOMO-LUMO gap (Hartree): 0.1035
Electronic spatial extent r2 (Bohr^2): 689.0248
Zero-point vibrational energy (Hartree): 0.126135
Internal energy at 0 K (Hartree): -363.40841
Internal energy at 298.15 K (Hartree): -363.403115
Enthalpy at 298.15 K (Hartree): -363.402171
Free energy at 298.15 K (Hartree): -363.437618
Heat capacity at 298.15 K (cal/mol K): 23.509
Atomization energy at 0 K (kcal/mol): -1599.1828411581
Atomization energy at 298.15 K (kcal/mol): -1610.0820449791
Atomization enthalpy at 298.15 K (kcal/mol): -1618.971964982
Atomization free energy at 298.15 K (kcal/mol): -1488.2605852641