Molecule SMILES: N#CCC1C2C=CCN12
Rotational constants A, B, C (GHz): 3.40545, 1.2223, 1.13951
Dipole moment mu (Debye): 4.487
Isotropic polarizability alpha (Bohr^3): 76.77
HOMO energy (Hartree): -0.2328
LUMO energy (Hartree): -0.0071
HOMO-LUMO gap (Hartree): 0.2257
Electronic spatial extent r2 (Bohr^2): 1108.943
Zero-point vibrational energy (Hartree): 0.137513
Internal energy at 0 K (Hartree): -380.860363
Internal energy at 298.15 K (Hartree): -380.852776
Enthalpy at 298.15 K (Hartree): -380.851831
Free energy at 298.15 K (Hartree): -380.89289
Heat capacity at 298.15 K (cal/mol K): 29.022
Atomization energy at 0 K (kcal/mol): -1733.840624977
Atomization energy at 298.15 K (kcal/mol): -1744.1895034051
Atomization enthalpy at 298.15 K (kcal/mol): -1753.671791904
Atomization free energy at 298.15 K (kcal/mol): -1618.0074836491