Molecule SMILES: CNC(=O)C1(CN1)C=O
Rotational constants A, B, C (GHz): 2.30017, 1.48821, 0.97664
Dipole moment mu (Debye): 1.404
Isotropic polarizability alpha (Bohr^3): 71.89
HOMO energy (Hartree): -0.2587
LUMO energy (Hartree): -0.044
HOMO-LUMO gap (Hartree): 0.2148
Electronic spatial extent r2 (Bohr^2): 1199.2006
Zero-point vibrational energy (Hartree): 0.13552
Internal energy at 0 K (Hartree): -455.166246
Internal energy at 298.15 K (Hartree): -455.157054
Enthalpy at 298.15 K (Hartree): -455.156109
Free energy at 298.15 K (Hartree): -455.20078
Heat capacity at 298.15 K (cal/mol K): 32.425
Atomization energy at 0 K (kcal/mol): -1652.433254898
Atomization energy at 298.15 K (kcal/mol): -1661.773726363
Atomization enthalpy at 298.15 K (kcal/mol): -1671.256014862
Atomization free energy at 298.15 K (kcal/mol): -1537.347476789