Molecule SMILES: N#CCC1C2C3CC1N23
Rotational constants A, B, C (GHz): 4.32654, 1.09902, 1.03591
Dipole moment mu (Debye): 3.6117
Isotropic polarizability alpha (Bohr^3): 74.78
HOMO energy (Hartree): -0.2582
LUMO energy (Hartree): 0.029
HOMO-LUMO gap (Hartree): 0.2871
Electronic spatial extent r2 (Bohr^2): 1160.0602
Zero-point vibrational energy (Hartree): 0.138063
Internal energy at 0 K (Hartree): -380.824684
Internal energy at 298.15 K (Hartree): -380.817394
Enthalpy at 298.15 K (Hartree): -380.81645
Free energy at 298.15 K (Hartree): -380.857169
Heat capacity at 298.15 K (cal/mol K): 27.915
Atomization energy at 0 K (kcal/mol): -1711.451731366
Atomization energy at 298.15 K (kcal/mol): -1721.986979967
Atomization enthalpy at 298.15 K (kcal/mol): -1731.469895975
Atomization free energy at 298.15 K (kcal/mol): -1595.59223466