Molecule SMILES: c1cnoc1NC=O
Rotational constants A, B, C (GHz): 5.99368, 1.51607, 1.21001
Dipole moment mu (Debye): 5.9285
Isotropic polarizability alpha (Bohr^3): 60.77
HOMO energy (Hartree): -0.24
LUMO energy (Hartree): -0.0293
HOMO-LUMO gap (Hartree): 0.2107
Electronic spatial extent r2 (Bohr^2): 904.9003
Zero-point vibrational energy (Hartree): 0.084718
Internal energy at 0 K (Hartree): -414.668956
Internal energy at 298.15 K (Hartree): -414.662293
Enthalpy at 298.15 K (Hartree): -414.661348
Free energy at 298.15 K (Hartree): -414.700814
Heat capacity at 298.15 K (cal/mol K): 23.473
Atomization energy at 0 K (kcal/mol): -1244.912595064
Atomization energy at 298.15 K (kcal/mol): -1251.396645561
Atomization enthalpy at 298.15 K (kcal/mol): -1257.914581544
Atomization free energy at 298.15 K (kcal/mol): -1164.01664482