Molecule SMILES: C#CCCc1[nH]ncn1
Rotational constants A, B, C (GHz): 7.21339, 0.73514, 0.68403
Dipole moment mu (Debye): 2.4975
Isotropic polarizability alpha (Bohr^3): 76.4
HOMO energy (Hartree): -0.2601
LUMO energy (Hartree): 0.0063
HOMO-LUMO gap (Hartree): 0.2664
Electronic spatial extent r2 (Bohr^2): 1563.1765
Zero-point vibrational energy (Hartree): 0.125613
Internal energy at 0 K (Hartree): -396.926295
Internal energy at 298.15 K (Hartree): -396.917919
Enthalpy at 298.15 K (Hartree): -396.916975
Free energy at 298.15 K (Hartree): -396.960774
Heat capacity at 298.15 K (cal/mol K): 29.916
Atomization energy at 0 K (kcal/mol): -1626.609377021
Atomization energy at 298.15 K (kcal/mol): -1635.573970595
Atomization enthalpy at 298.15 K (kcal/mol): -1644.463890598
Atomization free energy at 298.15 K (kcal/mol): -1518.3785072281