Molecule SMILES: N#CCC12CC3CC1N23
Rotational constants A, B, C (GHz): 4.56978, 1.14956, 1.0515
Dipole moment mu (Debye): 4.698
Isotropic polarizability alpha (Bohr^3): 75.44
HOMO energy (Hartree): -0.2575
LUMO energy (Hartree): 0.0329
HOMO-LUMO gap (Hartree): 0.2904
Electronic spatial extent r2 (Bohr^2): 1141.0428
Zero-point vibrational energy (Hartree): 0.137629
Internal energy at 0 K (Hartree): -380.829388
Internal energy at 298.15 K (Hartree): -380.821993
Enthalpy at 298.15 K (Hartree): -380.821049
Free energy at 298.15 K (Hartree): -380.8617
Heat capacity at 298.15 K (cal/mol K): 28.379
Atomization energy at 0 K (kcal/mol): -1714.403533702
Atomization energy at 298.15 K (kcal/mol): -1724.8728938581
Atomization enthalpy at 298.15 K (kcal/mol): -1734.355809866
Atomization free energy at 298.15 K (kcal/mol): -1598.435477939