Molecule SMILES: NC1=NC(CC1=O)C=O
Rotational constants A, B, C (GHz): 3.115, 1.22054, 0.97479
Dipole moment mu (Debye): 2.8658
Isotropic polarizability alpha (Bohr^3): 69.09
HOMO energy (Hartree): -0.2409
LUMO energy (Hartree): -0.0639
HOMO-LUMO gap (Hartree): 0.177
Electronic spatial extent r2 (Bohr^2): 1169.3575
Zero-point vibrational energy (Hartree): 0.111998
Internal energy at 0 K (Hartree): -453.993893
Internal energy at 298.15 K (Hartree): -453.985489
Enthalpy at 298.15 K (Hartree): -453.984545
Free energy at 298.15 K (Hartree): -454.0275
Heat capacity at 298.15 K (cal/mol K): 30.451
Atomization energy at 0 K (kcal/mol): -1544.622816135
Atomization energy at 298.15 K (kcal/mol): -1552.680659204
Atomization enthalpy at 298.15 K (kcal/mol): -1560.977583202
Atomization free energy at 298.15 K (kcal/mol): -1442.326298955