Molecule SMILES: C1C2C3C2C2C1C1C3N21
Rotational constants A, B, C (GHz): 3.01971, 2.39483, 2.01461
Dipole moment mu (Debye): 1.89
Isotropic polarizability alpha (Bohr^3): 75.11
HOMO energy (Hartree): -0.2233
LUMO energy (Hartree): 0.0774
HOMO-LUMO gap (Hartree): 0.3007
Electronic spatial extent r2 (Bohr^2): 781.5511
Zero-point vibrational energy (Hartree): 0.153123
Internal energy at 0 K (Hartree): -364.77971
Internal energy at 298.15 K (Hartree): -364.774421
Enthalpy at 298.15 K (Hartree): -364.773476
Free energy at 298.15 K (Hartree): -364.80894
Heat capacity at 298.15 K (cal/mol K): 24.249
Atomization energy at 0 K (kcal/mol): -1831.8343129441
Atomization energy at 298.15 K (kcal/mol): -1844.5143873071
Atomization enthalpy at 298.15 K (kcal/mol): -1854.589671811
Atomization free energy at 298.15 K (kcal/mol): -1707.5549004761