Molecule SMILES: c1conc1NC=O
Rotational constants A, B, C (GHz): 6.05267, 1.46675, 1.18064
Dipole moment mu (Debye): 0.619
Isotropic polarizability alpha (Bohr^3): 58.36
HOMO energy (Hartree): -0.2557
LUMO energy (Hartree): -0.0243
HOMO-LUMO gap (Hartree): 0.2314
Electronic spatial extent r2 (Bohr^2): 914.9752
Zero-point vibrational energy (Hartree): 0.085389
Internal energy at 0 K (Hartree): -414.677178
Internal energy at 298.15 K (Hartree): -414.670753
Enthalpy at 298.15 K (Hartree): -414.669809
Free energy at 298.15 K (Hartree): -414.708264
Heat capacity at 298.15 K (cal/mol K): 23.094
Atomization energy at 0 K (kcal/mol): -1250.071974062
Atomization energy at 298.15 K (kcal/mol): -1256.705371701
Atomization enthalpy at 298.15 K (kcal/mol): -1263.223935193
Atomization free energy at 298.15 K (kcal/mol): -1168.69158687