Molecule SMILES: C1C2C3C4C3C3C4C1N23
Rotational constants A, B, C (GHz): 3.21875, 2.33144, 2.06947
Dipole moment mu (Debye): 1.7089
Isotropic polarizability alpha (Bohr^3): 75.72
HOMO energy (Hartree): -0.2091
LUMO energy (Hartree): 0.0789
HOMO-LUMO gap (Hartree): 0.288
Electronic spatial extent r2 (Bohr^2): 772.5659
Zero-point vibrational energy (Hartree): 0.152394
Internal energy at 0 K (Hartree): -364.741473
Internal energy at 298.15 K (Hartree): -364.7362
Enthalpy at 298.15 K (Hartree): -364.735256
Free energy at 298.15 K (Hartree): -364.770663
Heat capacity at 298.15 K (cal/mol K): 24.234
Atomization energy at 0 K (kcal/mol): -1807.840251311
Atomization energy at 298.15 K (kcal/mol): -1820.5303658181
Atomization enthalpy at 298.15 K (kcal/mol): -1830.606277831
Atomization free energy at 298.15 K (kcal/mol): -1683.5357384831