Molecule SMILES: N#CC12CC3CC1C23
Rotational constants A, B, C (GHz): 5.32494, 1.6931, 1.53527
Dipole moment mu (Debye): 4.5585
Isotropic polarizability alpha (Bohr^3): 70.21
HOMO energy (Hartree): -0.2688
LUMO energy (Hartree): 0.0211
HOMO-LUMO gap (Hartree): 0.2899
Electronic spatial extent r2 (Bohr^2): 830.7761
Zero-point vibrational energy (Hartree): 0.12103
Internal energy at 0 K (Hartree): -325.493357
Internal energy at 298.15 K (Hartree): -325.487239
Enthalpy at 298.15 K (Hartree): -325.486295
Free energy at 298.15 K (Hartree): -325.523455
Heat capacity at 298.15 K (cal/mol K): 24.313
Atomization energy at 0 K (kcal/mol): -1556.335899129
Atomization energy at 298.15 K (kcal/mol): -1565.82948279
Atomization enthalpy at 298.15 K (kcal/mol): -1574.127034297
Atomization free energy at 298.15 K (kcal/mol): -1455.09924465