Molecule SMILES: N#CC1NC11CCCC1
Rotational constants A, B, C (GHz): 3.4027, 1.12386, 0.96797
Dipole moment mu (Debye): 5.0717
Isotropic polarizability alpha (Bohr^3): 80.23
HOMO energy (Hartree): -0.2664
LUMO energy (Hartree): 0.0157
HOMO-LUMO gap (Hartree): 0.2821
Electronic spatial extent r2 (Bohr^2): 1251.2232
Zero-point vibrational energy (Hartree): 0.161347
Internal energy at 0 K (Hartree): -382.077162
Internal energy at 298.15 K (Hartree): -382.068959
Enthalpy at 298.15 K (Hartree): -382.068015
Free energy at 298.15 K (Hartree): -382.110634
Heat capacity at 298.15 K (cal/mol K): 31.222
Atomization energy at 0 K (kcal/mol): -1869.541328754
Atomization energy at 298.15 K (kcal/mol): -1881.280767126
Atomization enthalpy at 298.15 K (kcal/mol): -1891.949675144
Atomization free energy at 298.15 K (kcal/mol): -1740.930221659