Molecule SMILES: NC(=N)C(=O)C1CO1
Rotational constants A, B, C (GHz): 4.46055, 1.41432, 1.15805
Dipole moment mu (Debye): 3.1055
Isotropic polarizability alpha (Bohr^3): 61.22
HOMO energy (Hartree): -0.2542
LUMO energy (Hartree): -0.0666
HOMO-LUMO gap (Hartree): 0.1876
Electronic spatial extent r2 (Bohr^2): 995.6432
Zero-point vibrational energy (Hartree): 0.106488
Internal energy at 0 K (Hartree): -415.851572
Internal energy at 298.15 K (Hartree): -415.843634
Enthalpy at 298.15 K (Hartree): -415.842689
Free energy at 298.15 K (Hartree): -415.884505
Heat capacity at 298.15 K (cal/mol K): 28.28
Atomization energy at 0 K (kcal/mol): -1359.163158694
Atomization energy at 298.15 K (kcal/mol): -1366.624240704
Atomization enthalpy at 298.15 K (kcal/mol): -1374.328168697
Atomization free energy at 298.15 K (kcal/mol): -1265.570818853