Molecule SMILES: c1nc(no1)C2CCC2
Rotational constants A, B, C (GHz): 4.91747, 1.03405, 0.9295
Dipole moment mu (Debye): 0.9907
Isotropic polarizability alpha (Bohr^3): 73.43
HOMO energy (Hartree): -0.2834
LUMO energy (Hartree): -0.0218
HOMO-LUMO gap (Hartree): 0.2616
Electronic spatial extent r2 (Bohr^2): 1254.8989
Zero-point vibrational energy (Hartree): 0.138105
Internal energy at 0 K (Hartree): -418.000654
Internal energy at 298.15 K (Hartree): -417.99321
Enthalpy at 298.15 K (Hartree): -417.992266
Free energy at 298.15 K (Hartree): -418.033874
Heat capacity at 298.15 K (cal/mol K): 27.444
Atomization energy at 0 K (kcal/mol): -1685.198637333
Atomization energy at 298.15 K (kcal/mol): -1695.636622039
Atomization enthalpy at 298.15 K (kcal/mol): -1705.119538047
Atomization free energy at 298.15 K (kcal/mol): -1569.5443360701