Molecule SMILES: CC#CCc1[nH]ncn1
Rotational constants A, B, C (GHz): 4.90249, 0.83187, 0.71749
Dipole moment mu (Debye): 3.7049
Isotropic polarizability alpha (Bohr^3): 77.62
HOMO energy (Hartree): -0.2541
LUMO energy (Hartree): 0.0161
HOMO-LUMO gap (Hartree): 0.2702
Electronic spatial extent r2 (Bohr^2): 1530.3624
Zero-point vibrational energy (Hartree): 0.125491
Internal energy at 0 K (Hartree): -396.93731
Internal energy at 298.15 K (Hartree): -396.928516
Enthalpy at 298.15 K (Hartree): -396.927572
Free energy at 298.15 K (Hartree): -396.9731
Heat capacity at 298.15 K (cal/mol K): 30.043
Atomization energy at 0 K (kcal/mol): -1633.5213886561
Atomization energy at 298.15 K (kcal/mol): -1642.2236834681
Atomization enthalpy at 298.15 K (kcal/mol): -1651.113603471
Atomization free energy at 298.15 K (kcal/mol): -1526.1131831621