Molecule SMILES: C1CC1c2nnon2
Rotational constants A, B, C (GHz): 6.39112, 1.43971, 1.29458
Dipole moment mu (Debye): 3.2013
Isotropic polarizability alpha (Bohr^3): 59.92
HOMO energy (Hartree): -0.2877
LUMO energy (Hartree): -0.0685
HOMO-LUMO gap (Hartree): 0.2191
Electronic spatial extent r2 (Bohr^2): 907.1051
Zero-point vibrational energy (Hartree): 0.095889
Internal energy at 0 K (Hartree): -394.715088
Internal energy at 298.15 K (Hartree): -394.708645
Enthalpy at 298.15 K (Hartree): -394.707701
Free energy at 298.15 K (Hartree): -394.746745
Heat capacity at 298.15 K (cal/mol K): 23.195
Atomization energy at 0 K (kcal/mol): -1261.589901757
Atomization energy at 298.15 K (kcal/mol): -1269.100556978
Atomization enthalpy at 298.15 K (kcal/mol): -1276.212116475
Atomization free energy at 298.15 K (kcal/mol): -1173.830258071