Molecule SMILES: c1nc([nH]n1)C2CC2
Rotational constants A, B, C (GHz): 6.25108, 1.44388, 1.29205
Dipole moment mu (Debye): 3.1104
Isotropic polarizability alpha (Bohr^3): 67.11
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): 0.015
HOMO-LUMO gap (Hartree): 0.2577
Electronic spatial extent r2 (Bohr^2): 934.9114
Zero-point vibrational energy (Hartree): 0.122313
Internal energy at 0 K (Hartree): -358.860928
Internal energy at 298.15 K (Hartree): -358.854335
Enthalpy at 298.15 K (Hartree): -358.853391
Free energy at 298.15 K (Hartree): -358.892344
Heat capacity at 298.15 K (cal/mol K): 24.456
Atomization energy at 0 K (kcal/mol): -1489.439047166
Atomization energy at 298.15 K (kcal/mol): -1498.633309034
Atomization enthalpy at 298.15 K (kcal/mol): -1506.930860541
Atomization free energy at 298.15 K (kcal/mol): -1388.413235711