Molecule SMILES: N#CC12CC1C1CN21
Rotational constants A, B, C (GHz): 4.76076, 1.76586, 1.54936
Dipole moment mu (Debye): 5.2215
Isotropic polarizability alpha (Bohr^3): 66.57
HOMO energy (Hartree): -0.2491
LUMO energy (Hartree): -0.0008
HOMO-LUMO gap (Hartree): 0.2483
Electronic spatial extent r2 (Bohr^2): 816.0576
Zero-point vibrational energy (Hartree): 0.107944
Internal energy at 0 K (Hartree): -341.50505
Internal energy at 298.15 K (Hartree): -341.498727
Enthalpy at 298.15 K (Hartree): -341.497783
Free energy at 298.15 K (Hartree): -341.53534
Heat capacity at 298.15 K (cal/mol K): 24.802
Atomization energy at 0 K (kcal/mol): -1415.069190522
Atomization energy at 298.15 K (kcal/mol): -1423.544954585
Atomization enthalpy at 298.15 K (kcal/mol): -1431.249510087
Atomization free energy at 298.15 K (kcal/mol): -1320.330391738