Molecule SMILES: NC(=O)C1CN=CO1
Rotational constants A, B, C (GHz): 4.1556, 1.74364, 1.37852
Dipole moment mu (Debye): 3.2118
Isotropic polarizability alpha (Bohr^3): 57.35
HOMO energy (Hartree): -0.248
LUMO energy (Hartree): 0.0115
HOMO-LUMO gap (Hartree): 0.2595
Electronic spatial extent r2 (Bohr^2): 861.8555
Zero-point vibrational energy (Hartree): 0.108679
Internal energy at 0 K (Hartree): -415.904932
Internal energy at 298.15 K (Hartree): -415.897665
Enthalpy at 298.15 K (Hartree): -415.896721
Free energy at 298.15 K (Hartree): -415.937285
Heat capacity at 298.15 K (cal/mol K): 26.041
Atomization energy at 0 K (kcal/mol): -1392.647038934
Atomization energy at 298.15 K (kcal/mol): -1400.529179483
Atomization enthalpy at 298.15 K (kcal/mol): -1408.233734985
Atomization free energy at 298.15 K (kcal/mol): -1298.690743873