Molecule SMILES: C1CC23CC4CC12CN34
Rotational constants A, B, C (GHz): 2.89071, 1.98776, 1.82337
Dipole moment mu (Debye): 1.6901
Isotropic polarizability alpha (Bohr^3): 81.61
HOMO energy (Hartree): -0.2083
LUMO energy (Hartree): 0.074
HOMO-LUMO gap (Hartree): 0.2823
Electronic spatial extent r2 (Bohr^2): 883.0686
Zero-point vibrational energy (Hartree): 0.174352
Internal energy at 0 K (Hartree): -365.919456
Internal energy at 298.15 K (Hartree): -365.913117
Enthalpy at 298.15 K (Hartree): -365.912172
Free energy at 298.15 K (Hartree): -365.949533
Heat capacity at 298.15 K (cal/mol K): 28.242
Atomization energy at 0 K (kcal/mol): -1919.1835657441
Atomization energy at 298.15 K (kcal/mol): -1932.9818611451
Atomization enthalpy at 298.15 K (kcal/mol): -1944.243137659
Atomization free energy at 298.15 K (kcal/mol): -1782.064691627