Molecule SMILES: c1c(=O)n(ncn1)C=O
Rotational constants A, B, C (GHz): 2.90412, 1.66953, 1.0601
Dipole moment mu (Debye): 2.1042
Isotropic polarizability alpha (Bohr^3): 65.46
HOMO energy (Hartree): -0.2671
LUMO energy (Hartree): -0.1168
HOMO-LUMO gap (Hartree): 0.1502
Electronic spatial extent r2 (Bohr^2): 1008.6736
Zero-point vibrational energy (Hartree): 0.078427
Internal energy at 0 K (Hartree): -468.835571
Internal energy at 298.15 K (Hartree): -468.828569
Enthalpy at 298.15 K (Hartree): -468.827625
Free energy at 298.15 K (Hartree): -468.867518
Heat capacity at 298.15 K (cal/mol K): 25.08
Atomization energy at 0 K (kcal/mol): -1297.012784807
Atomization energy at 298.15 K (kcal/mol): -1303.284109753
Atomization enthalpy at 298.15 K (kcal/mol): -1309.802045736
Atomization free energy at 298.15 K (kcal/mol): -1213.422938426