Molecule SMILES: N#CC12CC(N1)C1CC21
Rotational constants A, B, C (GHz): 3.26951, 1.5445, 1.30876
Dipole moment mu (Debye): 4.2515
Isotropic polarizability alpha (Bohr^3): 76.44
HOMO energy (Hartree): -0.2535
LUMO energy (Hartree): 0.0098
HOMO-LUMO gap (Hartree): 0.2633
Electronic spatial extent r2 (Bohr^2): 987.2121
Zero-point vibrational energy (Hartree): 0.13908
Internal energy at 0 K (Hartree): -380.82727
Internal energy at 298.15 K (Hartree): -380.820573
Enthalpy at 298.15 K (Hartree): -380.819629
Free energy at 298.15 K (Hartree): -380.858185
Heat capacity at 298.15 K (cal/mol K): 27.724
Atomization energy at 0 K (kcal/mol): -1713.07446964
Atomization energy at 298.15 K (kcal/mol): -1723.9818310781
Atomization enthalpy at 298.15 K (kcal/mol): -1733.464747086
Atomization free energy at 298.15 K (kcal/mol): -1596.229783804