Molecule SMILES: N=COCC1=NC=CN1
Rotational constants A, B, C (GHz): 6.19618, 0.80843, 0.71835
Dipole moment mu (Debye): 1.2862
Isotropic polarizability alpha (Bohr^3): 73.76
HOMO energy (Hartree): -0.2224
LUMO energy (Hartree): 0.0056
HOMO-LUMO gap (Hartree): 0.2279
Electronic spatial extent r2 (Bohr^2): 1497.9567
Zero-point vibrational energy (Hartree): 0.125749
Internal energy at 0 K (Hartree): -434.097532
Internal energy at 298.15 K (Hartree): -434.089011
Enthalpy at 298.15 K (Hartree): -434.088067
Free energy at 298.15 K (Hartree): -434.133991
Heat capacity at 298.15 K (cal/mol K): 29.161
Atomization energy at 0 K (kcal/mol): -1597.386282891
Atomization energy at 298.15 K (kcal/mol): -1606.2592601511
Atomization enthalpy at 298.15 K (kcal/mol): -1615.149180154
Atomization free energy at 298.15 K (kcal/mol): -1490.141857246