Molecule SMILES: N#CCN=C1CC2CN12
Rotational constants A, B, C (GHz): 3.76415, 1.13854, 0.9533
Dipole moment mu (Debye): 1.398
Isotropic polarizability alpha (Bohr^3): 75.5
HOMO energy (Hartree): -0.2523
LUMO energy (Hartree): -0.0081
HOMO-LUMO gap (Hartree): 0.2443
Electronic spatial extent r2 (Bohr^2): 1203.771
Zero-point vibrational energy (Hartree): 0.124448
Internal energy at 0 K (Hartree): -396.889764
Internal energy at 298.15 K (Hartree): -396.881686
Enthalpy at 298.15 K (Hartree): -396.880741
Free energy at 298.15 K (Hartree): -396.923481
Heat capacity at 298.15 K (cal/mol K): 29.451
Atomization energy at 0 K (kcal/mol): -1603.685845742
Atomization energy at 298.15 K (kcal/mol): -1612.837436998
Atomization enthalpy at 298.15 K (kcal/mol): -1621.726729492
Atomization free energy at 298.15 K (kcal/mol): -1494.976814091