Molecule SMILES: C1C2C3C4C2C1N34
Rotational constants A, B, C (GHz): 5.41252, 3.73979, 3.5436
Dipole moment mu (Debye): 1.8018
Isotropic polarizability alpha (Bohr^3): 58.85
HOMO energy (Hartree): -0.2259
LUMO energy (Hartree): 0.0811
HOMO-LUMO gap (Hartree): 0.307
Electronic spatial extent r2 (Bohr^2): 490.0515
Zero-point vibrational energy (Hartree): 0.11619
Internal energy at 0 K (Hartree): -287.347
Internal energy at 298.15 K (Hartree): -287.342562
Enthalpy at 298.15 K (Hartree): -287.341618
Free energy at 298.15 K (Hartree): -287.374779
Heat capacity at 298.15 K (cal/mol K): 18.888
Atomization energy at 0 K (kcal/mol): -1368.343615364
Atomization energy at 298.15 K (kcal/mol): -1378.002233892
Atomization enthalpy at 298.15 K (kcal/mol): -1385.707416903
Atomization free energy at 298.15 K (kcal/mol): -1274.778885919