Molecule SMILES: N#CC1CC=CCCN1
Rotational constants A, B, C (GHz): 2.28314, 1.49838, 1.26741
Dipole moment mu (Debye): 3.2101
Isotropic polarizability alpha (Bohr^3): 80.21
HOMO energy (Hartree): -0.2439
LUMO energy (Hartree): 0.0072
HOMO-LUMO gap (Hartree): 0.251
Electronic spatial extent r2 (Bohr^2): 1097.0406
Zero-point vibrational energy (Hartree): 0.162187
Internal energy at 0 K (Hartree): -382.083043
Internal energy at 298.15 K (Hartree): -382.074763
Enthalpy at 298.15 K (Hartree): -382.073819
Free energy at 298.15 K (Hartree): -382.116028
Heat capacity at 298.15 K (cal/mol K): 31.59
Atomization energy at 0 K (kcal/mol): -1873.231709183
Atomization energy at 298.15 K (kcal/mol): -1884.9228293621
Atomization enthalpy at 298.15 K (kcal/mol): -1895.59173738
Atomization free energy at 298.15 K (kcal/mol): -1744.315005205