Molecule SMILES: N=C1CN=C2CCCN12
Rotational constants A, B, C (GHz): 2.98323, 1.66177, 1.10391
Dipole moment mu (Debye): 1.9302
Isotropic polarizability alpha (Bohr^3): 79.45
HOMO energy (Hartree): -0.2158
LUMO energy (Hartree): 0.0019
HOMO-LUMO gap (Hartree): 0.2177
Electronic spatial extent r2 (Bohr^2): 1081.9052
Zero-point vibrational energy (Hartree): 0.151618
Internal energy at 0 K (Hartree): -398.175308
Internal energy at 298.15 K (Hartree): -398.167875
Enthalpy at 298.15 K (Hartree): -398.16693
Free energy at 298.15 K (Hartree): -398.207417
Heat capacity at 298.15 K (cal/mol K): 28.552
Atomization energy at 0 K (kcal/mol): -1782.524655724
Atomization energy at 298.15 K (kcal/mol): -1793.858095773
Atomization enthalpy at 298.15 K (kcal/mol): -1803.933380277
Atomization free energy at 298.15 K (kcal/mol): -1659.435627829