Molecule SMILES: N#CC12CC3CN1CC23
Rotational constants A, B, C (GHz): 3.32836, 1.6249, 1.40661
Dipole moment mu (Debye): 4.9686
Isotropic polarizability alpha (Bohr^3): 76.64
HOMO energy (Hartree): -0.2486
LUMO energy (Hartree): 0.0126
HOMO-LUMO gap (Hartree): 0.2613
Electronic spatial extent r2 (Bohr^2): 946.7189
Zero-point vibrational energy (Hartree): 0.13933
Internal energy at 0 K (Hartree): -380.825261
Internal energy at 298.15 K (Hartree): -380.818736
Enthalpy at 298.15 K (Hartree): -380.817792
Free energy at 298.15 K (Hartree): -380.856028
Heat capacity at 298.15 K (cal/mol K): 26.866
Atomization energy at 0 K (kcal/mol): -1711.813804059
Atomization energy at 298.15 K (kcal/mol): -1722.8290970451
Atomization enthalpy at 298.15 K (kcal/mol): -1732.312013053
Atomization free energy at 298.15 K (kcal/mol): -1594.876246891