Molecule SMILES: C1CC1c2n[nH]nn2
Rotational constants A, B, C (GHz): 6.31099, 1.47133, 1.3168
Dipole moment mu (Debye): 1.793
Isotropic polarizability alpha (Bohr^3): 63.34
HOMO energy (Hartree): -0.2627
LUMO energy (Hartree): -0.023
HOMO-LUMO gap (Hartree): 0.2397
Electronic spatial extent r2 (Bohr^2): 908.0222
Zero-point vibrational energy (Hartree): 0.109943
Internal energy at 0 K (Hartree): -374.878651
Internal energy at 298.15 K (Hartree): -374.872216
Enthalpy at 298.15 K (Hartree): -374.871272
Free energy at 298.15 K (Hartree): -374.909862
Heat capacity at 298.15 K (cal/mol K): 23.567
Atomization energy at 0 K (kcal/mol): -1351.956217829
Atomization energy at 298.15 K (kcal/mol): -1360.360445866
Atomization enthalpy at 298.15 K (kcal/mol): -1368.065001368
Atomization free energy at 298.15 K (kcal/mol): -1257.179140996