Molecule SMILES: C1CC11C2C3C4C1C2N34
Rotational constants A, B, C (GHz): 4.30482, 1.51993, 1.48998
Dipole moment mu (Debye): 1.9482
Isotropic polarizability alpha (Bohr^3): 77.59
HOMO energy (Hartree): -0.2265
LUMO energy (Hartree): 0.0811
HOMO-LUMO gap (Hartree): 0.3077
Electronic spatial extent r2 (Bohr^2): 938.2726
Zero-point vibrational energy (Hartree): 0.149804
Internal energy at 0 K (Hartree): -364.704358
Internal energy at 298.15 K (Hartree): -364.698066
Enthalpy at 298.15 K (Hartree): -364.697122
Free energy at 298.15 K (Hartree): -364.734763
Heat capacity at 298.15 K (cal/mol K): 26.801
Atomization energy at 0 K (kcal/mol): -1784.5502547761
Atomization energy at 298.15 K (kcal/mol): -1796.6009376121
Atomization enthalpy at 298.15 K (kcal/mol): -1806.676849625
Atomization free energy at 298.15 K (kcal/mol): -1661.0081653831