Molecule SMILES: N=COCC1NC1C#C
Rotational constants A, B, C (GHz): 3.7308, 0.8148, 0.77885
Dipole moment mu (Debye): 3.4665
Isotropic polarizability alpha (Bohr^3): 77.79
HOMO energy (Hartree): -0.2505
LUMO energy (Hartree): 0.0189
HOMO-LUMO gap (Hartree): 0.2693
Electronic spatial extent r2 (Bohr^2): 1487.1778
Zero-point vibrational energy (Hartree): 0.134672
Internal energy at 0 K (Hartree): -417.934
Internal energy at 298.15 K (Hartree): -417.924744
Enthalpy at 298.15 K (Hartree): -417.9238
Free energy at 298.15 K (Hartree): -417.969241
Heat capacity at 298.15 K (cal/mol K): 32.993
Atomization energy at 0 K (kcal/mol): -1643.3726524471
Atomization energy at 298.15 K (kcal/mol): -1652.673590845
Atomization enthalpy at 298.15 K (kcal/mol): -1662.156506853
Atomization free energy at 298.15 K (kcal/mol): -1528.986546873