Molecule SMILES: NC1=NCCC1(O)C#C
Rotational constants A, B, C (GHz): 2.0991, 1.62662, 1.37251
Dipole moment mu (Debye): 2.44
Isotropic polarizability alpha (Bohr^3): 75.62
HOMO energy (Hartree): -0.2273
LUMO energy (Hartree): 0.008
HOMO-LUMO gap (Hartree): 0.2353
Electronic spatial extent r2 (Bohr^2): 1043.5857
Zero-point vibrational energy (Hartree): 0.135593
Internal energy at 0 K (Hartree): -417.98878
Internal energy at 298.15 K (Hartree): -417.979903
Enthalpy at 298.15 K (Hartree): -417.978959
Free energy at 298.15 K (Hartree): -418.021858
Heat capacity at 298.15 K (cal/mol K): 34.136
Atomization energy at 0 K (kcal/mol): -1677.747595467
Atomization energy at 298.15 K (kcal/mol): -1687.286359776
Atomization enthalpy at 298.15 K (kcal/mol): -1696.769275784
Atomization free energy at 298.15 K (kcal/mol): -1562.004187926