Molecule SMILES: CNC(=O)C1CN=CO1
Rotational constants A, B, C (GHz): 3.34725, 1.163, 0.9706
Dipole moment mu (Debye): 3.2153
Isotropic polarizability alpha (Bohr^3): 69.5
HOMO energy (Hartree): -0.2467
LUMO energy (Hartree): 0.0121
HOMO-LUMO gap (Hartree): 0.2588
Electronic spatial extent r2 (Bohr^2): 1226.803
Zero-point vibrational energy (Hartree): 0.137085
Internal energy at 0 K (Hartree): -455.189646
Internal energy at 298.15 K (Hartree): -455.180907
Enthalpy at 298.15 K (Hartree): -455.179963
Free energy at 298.15 K (Hartree): -455.224375
Heat capacity at 298.15 K (cal/mol K): 30.515
Atomization energy at 0 K (kcal/mol): -1667.116965498
Atomization energy at 298.15 K (kcal/mol): -1676.74169854
Atomization enthalpy at 298.15 K (kcal/mol): -1686.224614548
Atomization free energy at 298.15 K (kcal/mol): -1552.153551644