Molecule SMILES: CC12CC3C1CC1C2N31
Rotational constants A, B, C (GHz): 2.75995, 2.01286, 1.77346
Dipole moment mu (Debye): 1.7916
Isotropic polarizability alpha (Bohr^3): 80.49
HOMO energy (Hartree): -0.2302
LUMO energy (Hartree): 0.093
HOMO-LUMO gap (Hartree): 0.3232
Electronic spatial extent r2 (Bohr^2): 898.0872
Zero-point vibrational energy (Hartree): 0.174398
Internal energy at 0 K (Hartree): -365.995886
Internal energy at 298.15 K (Hartree): -365.989286
Enthalpy at 298.15 K (Hartree): -365.988342
Free energy at 298.15 K (Hartree): -366.026317
Heat capacity at 298.15 K (cal/mol K): 28.503
Atomization energy at 0 K (kcal/mol): -1967.144078614
Atomization energy at 298.15 K (kcal/mol): -1980.7785941661
Atomization enthalpy at 298.15 K (kcal/mol): -1992.040498189
Atomization free energy at 298.15 K (kcal/mol): -1830.2473426831