Molecule SMILES: CNc1c(nco1)C=O
Rotational constants A, B, C (GHz): 2.84956, 1.28914, 0.89477
Dipole moment mu (Debye): 6.7433
Isotropic polarizability alpha (Bohr^3): 74.65
HOMO energy (Hartree): -0.2167
LUMO energy (Hartree): -0.0293
HOMO-LUMO gap (Hartree): 0.1875
Electronic spatial extent r2 (Bohr^2): 1231.3401
Zero-point vibrational energy (Hartree): 0.112534
Internal energy at 0 K (Hartree): -453.979802
Internal energy at 298.15 K (Hartree): -453.97132
Enthalpy at 298.15 K (Hartree): -453.970376
Free energy at 298.15 K (Hartree): -454.01354
Heat capacity at 298.15 K (cal/mol K): 29.651
Atomization energy at 0 K (kcal/mol): -1535.7805868161
Atomization energy at 298.15 K (kcal/mol): -1543.789484183
Atomization enthalpy at 298.15 K (kcal/mol): -1552.086408181
Atomization free energy at 298.15 K (kcal/mol): -1433.566273315