Molecule SMILES: c1c(ncc(=O)[nH]1)C=O
Rotational constants A, B, C (GHz): 5.27254, 1.04916, 0.87504
Dipole moment mu (Debye): 4.7605
Isotropic polarizability alpha (Bohr^3): 73.91
HOMO energy (Hartree): -0.254
LUMO energy (Hartree): -0.0782
HOMO-LUMO gap (Hartree): 0.1759
Electronic spatial extent r2 (Bohr^2): 1202.0622
Zero-point vibrational energy (Hartree): 0.090733
Internal energy at 0 K (Hartree): -452.809208
Internal energy at 298.15 K (Hartree): -452.802094
Enthalpy at 298.15 K (Hartree): -452.80115
Free energy at 298.15 K (Hartree): -452.841156
Heat capacity at 298.15 K (cal/mol K): 26.164
Atomization energy at 0 K (kcal/mol): -1429.0739363841
Atomization energy at 298.15 K (kcal/mol): -1436.164160575
Atomization enthalpy at 298.15 K (kcal/mol): -1443.275092563
Atomization free energy at 298.15 K (kcal/mol): -1339.107343545