Molecule SMILES: NC(=O)C(C=O)C1CN1
Rotational constants A, B, C (GHz): 2.29278, 1.34511, 0.91362
Dipole moment mu (Debye): 2.0249
Isotropic polarizability alpha (Bohr^3): 69.63
HOMO energy (Hartree): -0.2522
LUMO energy (Hartree): -0.0526
HOMO-LUMO gap (Hartree): 0.1996
Electronic spatial extent r2 (Bohr^2): 1245.3379
Zero-point vibrational energy (Hartree): 0.135015
Internal energy at 0 K (Hartree): -455.15346
Internal energy at 298.15 K (Hartree): -455.144286
Enthalpy at 298.15 K (Hartree): -455.143341
Free energy at 298.15 K (Hartree): -455.188439
Heat capacity at 298.15 K (cal/mol K): 32.752
Atomization energy at 0 K (kcal/mol): -1644.409924824
Atomization energy at 298.15 K (kcal/mol): -1653.761691451
Atomization enthalpy at 298.15 K (kcal/mol): -1663.24397995
Atomization free energy at 298.15 K (kcal/mol): -1529.60338822