Molecule SMILES: N#CCC12C3C4C1N4C23
Rotational constants A, B, C (GHz): 4.48541, 1.19134, 1.11312
Dipole moment mu (Debye): 4.6609
Isotropic polarizability alpha (Bohr^3): 71.28
HOMO energy (Hartree): -0.2298
LUMO energy (Hartree): 0.0249
HOMO-LUMO gap (Hartree): 0.2546
Electronic spatial extent r2 (Bohr^2): 1075.3055
Zero-point vibrational energy (Hartree): 0.112791
Internal energy at 0 K (Hartree): -379.553968
Internal energy at 298.15 K (Hartree): -379.546927
Enthalpy at 298.15 K (Hartree): -379.545983
Free energy at 298.15 K (Hartree): -379.586047
Heat capacity at 298.15 K (cal/mol K): 26.782
Atomization energy at 0 K (kcal/mol): -1541.917624836
Atomization energy at 298.15 K (kcal/mol): -1550.83201769
Atomization enthalpy at 298.15 K (kcal/mol): -1559.128941688
Atomization free energy at 298.15 K (kcal/mol): -1439.174321248