Molecule SMILES: CC1C2N1CC21CN1
Rotational constants A, B, C (GHz): 5.10153, 1.43278, 1.30363
Dipole moment mu (Debye): 2.2798
Isotropic polarizability alpha (Bohr^3): 72.87
HOMO energy (Hartree): -0.2217
LUMO energy (Hartree): 0.071
HOMO-LUMO gap (Hartree): 0.2928
Electronic spatial extent r2 (Bohr^2): 994.7145
Zero-point vibrational energy (Hartree): 0.154459
Internal energy at 0 K (Hartree): -343.909325
Internal energy at 298.15 K (Hartree): -343.901952
Enthalpy at 298.15 K (Hartree): -343.901008
Free energy at 298.15 K (Hartree): -343.940645
Heat capacity at 298.15 K (cal/mol K): 28.677
Atomization energy at 0 K (kcal/mol): -1668.070151669
Atomization energy at 298.15 K (kcal/mol): -1679.441242258
Atomization enthalpy at 298.15 K (kcal/mol): -1689.51778178
Atomization free energy at 298.15 K (kcal/mol): -1547.235763611