Molecule SMILES: C1C(=NO)CN1C(=O)N
Rotational constants A, B, C (GHz): 4.76801, 0.86824, 0.75418
Dipole moment mu (Debye): 3.1586
Isotropic polarizability alpha (Bohr^3): 70.95
HOMO energy (Hartree): -0.2446
LUMO energy (Hartree): -0.0074
HOMO-LUMO gap (Hartree): 0.2372
Electronic spatial extent r2 (Bohr^2): 1424.5793
Zero-point vibrational energy (Hartree): 0.123821
Internal energy at 0 K (Hartree): -471.176422
Internal energy at 298.15 K (Hartree): -471.167571
Enthalpy at 298.15 K (Hartree): -471.166627
Free energy at 298.15 K (Hartree): -471.210388
Heat capacity at 298.15 K (cal/mol K): 32.266
Atomization energy at 0 K (kcal/mol): -1510.214615138
Atomization energy at 298.15 K (kcal/mol): -1518.879886919
Atomization enthalpy at 298.15 K (kcal/mol): -1527.769806922
Atomization free energy at 298.15 K (kcal/mol): -1401.1497858841