Molecule SMILES: c1cn(nc1CO)C=O
Rotational constants A, B, C (GHz): 4.80866, 0.93983, 0.79898
Dipole moment mu (Debye): 3.653
Isotropic polarizability alpha (Bohr^3): 72.47
HOMO energy (Hartree): -0.2622
LUMO energy (Hartree): -0.0462
HOMO-LUMO gap (Hartree): 0.2161
Electronic spatial extent r2 (Bohr^2): 1350.1006
Zero-point vibrational energy (Hartree): 0.112877
Internal energy at 0 K (Hartree): -453.971226
Internal energy at 298.15 K (Hartree): -453.962995
Enthalpy at 298.15 K (Hartree): -453.962051
Free energy at 298.15 K (Hartree): -454.005007
Heat capacity at 298.15 K (cal/mol K): 29.116
Atomization energy at 0 K (kcal/mol): -1530.399069632
Atomization energy at 298.15 K (kcal/mol): -1538.565471758
Atomization enthalpy at 298.15 K (kcal/mol): -1546.862395756
Atomization free energy at 298.15 K (kcal/mol): -1428.211739018