Molecule SMILES: c1cn[nH]c1OC(=O)N
Rotational constants A, B, C (GHz): 5.16664, 1.07509, 0.88998
Dipole moment mu (Debye): 4.9403
Isotropic polarizability alpha (Bohr^3): 65.13
HOMO energy (Hartree): -0.2258
LUMO energy (Hartree): 0.0155
HOMO-LUMO gap (Hartree): 0.2413
Electronic spatial extent r2 (Bohr^2): 1211.2299
Zero-point vibrational energy (Hartree): 0.102619
Internal energy at 0 K (Hartree): -470.062623
Internal energy at 298.15 K (Hartree): -470.05465
Enthalpy at 298.15 K (Hartree): -470.053706
Free energy at 298.15 K (Hartree): -470.095997
Heat capacity at 298.15 K (cal/mol K): 28.694
Atomization energy at 0 K (kcal/mol): -1439.147338361
Atomization energy at 298.15 K (kcal/mol): -1446.586457556
Atomization enthalpy at 298.15 K (kcal/mol): -1454.290385549
Atomization free energy at 298.15 K (kcal/mol): -1343.081985551