Molecule SMILES: N#CC1CN2CCC1C2
Rotational constants A, B, C (GHz): 3.09834, 1.44087, 1.34825
Dipole moment mu (Debye): 3.4755
Isotropic polarizability alpha (Bohr^3): 78
HOMO energy (Hartree): -0.2409
LUMO energy (Hartree): 0.0309
HOMO-LUMO gap (Hartree): 0.2719
Electronic spatial extent r2 (Bohr^2): 1023.1196
Zero-point vibrational energy (Hartree): 0.164144
Internal energy at 0 K (Hartree): -382.089629
Internal energy at 298.15 K (Hartree): -382.082549
Enthalpy at 298.15 K (Hartree): -382.081604
Free energy at 298.15 K (Hartree): -382.121173
Heat capacity at 298.15 K (cal/mol K): 28.557
Atomization energy at 0 K (kcal/mol): -1877.364483457
Atomization energy at 298.15 K (kcal/mol): -1889.808614436
Atomization enthalpy at 298.15 K (kcal/mol): -1900.476894945
Atomization free energy at 298.15 K (kcal/mol): -1747.54353901