Molecule SMILES: c1c(nco1)CNC=O
Rotational constants A, B, C (GHz): 4.95725, 0.84671, 0.78083
Dipole moment mu (Debye): 3.125
Isotropic polarizability alpha (Bohr^3): 67.82
HOMO energy (Hartree): -0.2512
LUMO energy (Hartree): -0.0089
HOMO-LUMO gap (Hartree): 0.2423
Electronic spatial extent r2 (Bohr^2): 1397.3697
Zero-point vibrational energy (Hartree): 0.11427
Internal energy at 0 K (Hartree): -453.997514
Internal energy at 298.15 K (Hartree): -453.989531
Enthalpy at 298.15 K (Hartree): -453.988587
Free energy at 298.15 K (Hartree): -454.032297
Heat capacity at 298.15 K (cal/mol K): 27.809
Atomization energy at 0 K (kcal/mol): -1546.8950262241
Atomization energy at 298.15 K (kcal/mol): -1555.2170505821
Atomization enthalpy at 298.15 K (kcal/mol): -1563.51397458
Atomization free energy at 298.15 K (kcal/mol): -1445.336459628