Molecule SMILES: c1cnoc1CNC=O
Rotational constants A, B, C (GHz): 4.51897, 0.90593, 0.82829
Dipole moment mu (Debye): 0.7199
Isotropic polarizability alpha (Bohr^3): 68.65
HOMO energy (Hartree): -0.2611
LUMO energy (Hartree): -0.0224
HOMO-LUMO gap (Hartree): 0.2387
Electronic spatial extent r2 (Bohr^2): 1340.7365
Zero-point vibrational energy (Hartree): 0.113596
Internal energy at 0 K (Hartree): -453.962142
Internal energy at 298.15 K (Hartree): -453.954064
Enthalpy at 298.15 K (Hartree): -453.95312
Free energy at 298.15 K (Hartree): -453.997295
Heat capacity at 298.15 K (cal/mol K): 28.059
Atomization energy at 0 K (kcal/mol): -1524.698777876
Atomization energy at 298.15 K (kcal/mol): -1532.961188879
Atomization enthalpy at 298.15 K (kcal/mol): -1541.258112877
Atomization free energy at 298.15 K (kcal/mol): -1423.3723896101