Molecule SMILES: CC1CC2(O)CNC2=N1
Rotational constants A, B, C (GHz): 3.03401, 1.40773, 1.16937
Dipole moment mu (Debye): 2.2138
Isotropic polarizability alpha (Bohr^3): 77.32
HOMO energy (Hartree): -0.2273
LUMO energy (Hartree): 0.0123
HOMO-LUMO gap (Hartree): 0.2396
Electronic spatial extent r2 (Bohr^2): 1115.5359
Zero-point vibrational energy (Hartree): 0.160175
Internal energy at 0 K (Hartree): -419.184769
Internal energy at 298.15 K (Hartree): -419.176528
Enthalpy at 298.15 K (Hartree): -419.175584
Free energy at 298.15 K (Hartree): -419.217146
Heat capacity at 298.15 K (cal/mol K): 32.52
Atomization energy at 0 K (kcal/mol): -1800.3898369541
Atomization energy at 298.15 K (kcal/mol): -1812.104802475
Atomization enthalpy at 298.15 K (kcal/mol): -1822.7737104931
Atomization free energy at 298.15 K (kcal/mol): -1670.835583832