Molecule SMILES: N#CC1CCCN=CO1
Rotational constants A, B, C (GHz): 2.39936, 1.5204, 1.27719
Dipole moment mu (Debye): 3.7939
Isotropic polarizability alpha (Bohr^3): 73.23
HOMO energy (Hartree): -0.2569
LUMO energy (Hartree): -0.0023
HOMO-LUMO gap (Hartree): 0.2546
Electronic spatial extent r2 (Bohr^2): 1052.8084
Zero-point vibrational energy (Hartree): 0.137603
Internal energy at 0 K (Hartree): -418.021392
Internal energy at 298.15 K (Hartree): -418.013318
Enthalpy at 298.15 K (Hartree): -418.012374
Free energy at 298.15 K (Hartree): -418.054573
Heat capacity at 298.15 K (cal/mol K): 29.749
Atomization energy at 0 K (kcal/mol): -1698.211918975
Atomization energy at 298.15 K (kcal/mol): -1708.2545730111
Atomization enthalpy at 298.15 K (kcal/mol): -1717.737489019
Atomization free energy at 298.15 K (kcal/mol): -1582.533144861