Molecule SMILES: C#CCC12CCC1N2
Rotational constants A, B, C (GHz): 4.95434, 1.33492, 1.23369
Dipole moment mu (Debye): 1.6736
Isotropic polarizability alpha (Bohr^3): 73.65
HOMO energy (Hartree): -0.2498
LUMO energy (Hartree): 0.0522
HOMO-LUMO gap (Hartree): 0.302
Electronic spatial extent r2 (Bohr^2): 1017.7473
Zero-point vibrational energy (Hartree): 0.141961
Internal energy at 0 K (Hartree): -326.651537
Internal energy at 298.15 K (Hartree): -326.64388
Enthalpy at 298.15 K (Hartree): -326.642936
Free energy at 298.15 K (Hartree): -326.683714
Heat capacity at 298.15 K (cal/mol K): 29.137
Atomization energy at 0 K (kcal/mol): -1655.2526528351
Atomization energy at 298.15 K (kcal/mol): -1665.5576056331
Atomization enthalpy at 298.15 K (kcal/mol): -1675.04114915
Atomization free energy at 298.15 K (kcal/mol): -1541.9496277951