Molecule SMILES: N#CC1CN2C3CC3C12
Rotational constants A, B, C (GHz): 3.03447, 1.59342, 1.32459
Dipole moment mu (Debye): 2.7673
Isotropic polarizability alpha (Bohr^3): 74.98
HOMO energy (Hartree): -0.237
LUMO energy (Hartree): 0.0205
HOMO-LUMO gap (Hartree): 0.2576
Electronic spatial extent r2 (Bohr^2): 980.9378
Zero-point vibrational energy (Hartree): 0.138107
Internal energy at 0 K (Hartree): -380.80767
Internal energy at 298.15 K (Hartree): -380.800662
Enthalpy at 298.15 K (Hartree): -380.799718
Free energy at 298.15 K (Hartree): -380.839097
Heat capacity at 298.15 K (cal/mol K): 27.908
Atomization energy at 0 K (kcal/mol): -1700.77529324
Atomization energy at 298.15 K (kcal/mol): -1711.487499379
Atomization enthalpy at 298.15 K (kcal/mol): -1720.970415387
Atomization free energy at 298.15 K (kcal/mol): -1584.251892012