Molecule SMILES: c1c(nc[nH]1)C2CC2
Rotational constants A, B, C (GHz): 6.01902, 1.39078, 1.24084
Dipole moment mu (Debye): 3.2198
Isotropic polarizability alpha (Bohr^3): 70.88
HOMO energy (Hartree): -0.2071
LUMO energy (Hartree): 0.0326
HOMO-LUMO gap (Hartree): 0.2397
Electronic spatial extent r2 (Bohr^2): 979.8597
Zero-point vibrational energy (Hartree): 0.133192
Internal energy at 0 K (Hartree): -342.809847
Internal energy at 298.15 K (Hartree): -342.802954
Enthalpy at 298.15 K (Hartree): -342.80201
Free energy at 298.15 K (Hartree): -342.842138
Heat capacity at 298.15 K (cal/mol K): 26.067
Atomization energy at 0 K (kcal/mol): -1605.989431281
Atomization energy at 298.15 K (kcal/mol): -1615.8846207021
Atomization enthalpy at 298.15 K (kcal/mol): -1624.775168214
Atomization free energy at 298.15 K (kcal/mol): -1499.135316234