Molecule SMILES: N#CC12CC(C1)CCN2
Rotational constants A, B, C (GHz): 3.38887, 1.37766, 1.18038
Dipole moment mu (Debye): 4.84
Isotropic polarizability alpha (Bohr^3): 79.11
HOMO energy (Hartree): -0.2339
LUMO energy (Hartree): 0.0286
HOMO-LUMO gap (Hartree): 0.2625
Electronic spatial extent r2 (Bohr^2): 1082.1614
Zero-point vibrational energy (Hartree): 0.163071
Internal energy at 0 K (Hartree): -382.07089
Internal energy at 298.15 K (Hartree): -382.063445
Enthalpy at 298.15 K (Hartree): -382.062501
Free energy at 298.15 K (Hartree): -382.102491
Heat capacity at 298.15 K (cal/mol K): 30.151
Atomization energy at 0 K (kcal/mol): -1865.6055923061
Atomization energy at 298.15 K (kcal/mol): -1877.8206825001
Atomization enthalpy at 298.15 K (kcal/mol): -1888.489590518
Atomization free energy at 298.15 K (kcal/mol): -1735.820415872