Molecule SMILES: c1nc(no1)CC2CC2
Rotational constants A, B, C (GHz): 4.83987, 0.9052, 0.87583
Dipole moment mu (Debye): 1.1959
Isotropic polarizability alpha (Bohr^3): 73.09
HOMO energy (Hartree): -0.2869
LUMO energy (Hartree): -0.0222
HOMO-LUMO gap (Hartree): 0.2647
Electronic spatial extent r2 (Bohr^2): 1351.2174
Zero-point vibrational energy (Hartree): 0.137291
Internal energy at 0 K (Hartree): -417.998379
Internal energy at 298.15 K (Hartree): -417.990597
Enthalpy at 298.15 K (Hartree): -417.989653
Free energy at 298.15 K (Hartree): -418.032041
Heat capacity at 298.15 K (cal/mol K): 28.449
Atomization energy at 0 K (kcal/mol): -1683.771054358
Atomization energy at 298.15 K (kcal/mol): -1693.996941022
Atomization enthalpy at 298.15 K (kcal/mol): -1703.47985703
Atomization free energy at 298.15 K (kcal/mol): -1568.3941120731