Molecule SMILES: N=C1NC2(COC12)C=O
Rotational constants A, B, C (GHz): 2.47544, 1.64574, 1.14087
Dipole moment mu (Debye): 2.5035
Isotropic polarizability alpha (Bohr^3): 68.65
HOMO energy (Hartree): -0.2514
LUMO energy (Hartree): -0.0565
HOMO-LUMO gap (Hartree): 0.1949
Electronic spatial extent r2 (Bohr^2): 1041.209
Zero-point vibrational energy (Hartree): 0.111958
Internal energy at 0 K (Hartree): -453.905054
Internal energy at 298.15 K (Hartree): -453.897277
Enthalpy at 298.15 K (Hartree): -453.896333
Free energy at 298.15 K (Hartree): -453.937569
Heat capacity at 298.15 K (cal/mol K): 28.837
Atomization energy at 0 K (kcal/mol): -1488.875544084
Atomization energy at 298.15 K (kcal/mol): -1497.326835296
Atomization enthalpy at 298.15 K (kcal/mol): -1505.623759294
Atomization free energy at 298.15 K (kcal/mol): -1385.893787076