Molecule SMILES: CC1(CC1)c2nnon2
Rotational constants A, B, C (GHz): 3.65413, 1.30521, 1.04725
Dipole moment mu (Debye): 3.1107
Isotropic polarizability alpha (Bohr^3): 70.51
HOMO energy (Hartree): -0.2796
LUMO energy (Hartree): -0.0681
HOMO-LUMO gap (Hartree): 0.2116
Electronic spatial extent r2 (Bohr^2): 1119.8161
Zero-point vibrational energy (Hartree): 0.123579
Internal energy at 0 K (Hartree): -434.00677
Internal energy at 298.15 K (Hartree): -433.998918
Enthalpy at 298.15 K (Hartree): -433.997974
Free energy at 298.15 K (Hartree): -434.040111
Heat capacity at 298.15 K (cal/mol K): 29.084
Atomization energy at 0 K (kcal/mol): -1540.4323110331
Atomization energy at 298.15 K (kcal/mol): -1549.7250918141
Atomization enthalpy at 298.15 K (kcal/mol): -1558.615011817
Atomization free energy at 298.15 K (kcal/mol): -1431.2313123261