Molecule SMILES: C1CC11C2CC3CN2C13
Rotational constants A, B, C (GHz): 3.83489, 1.52611, 1.40627
Dipole moment mu (Debye): 1.5057
Isotropic polarizability alpha (Bohr^3): 82.87
HOMO energy (Hartree): -0.2228
LUMO energy (Hartree): 0.0869
HOMO-LUMO gap (Hartree): 0.3097
Electronic spatial extent r2 (Bohr^2): 998.5754
Zero-point vibrational energy (Hartree): 0.17408
Internal energy at 0 K (Hartree): -365.939761
Internal energy at 298.15 K (Hartree): -365.93311
Enthalpy at 298.15 K (Hartree): -365.932166
Free energy at 298.15 K (Hartree): -365.970426
Heat capacity at 298.15 K (cal/mol K): 28.563
Atomization energy at 0 K (kcal/mol): -1931.925135989
Atomization energy at 298.15 K (kcal/mol): -1945.5276485821
Atomization enthalpy at 298.15 K (kcal/mol): -1956.789552605
Atomization free energy at 298.15 K (kcal/mol): -1795.175237164