Molecule SMILES: CNC1(COC1=O)C#N
Rotational constants A, B, C (GHz): 2.02266, 1.57436, 1.31969
Dipole moment mu (Debye): 4.0637
Isotropic polarizability alpha (Bohr^3): 65.85
HOMO energy (Hartree): -0.2679
LUMO energy (Hartree): -0.03
HOMO-LUMO gap (Hartree): 0.2379
Electronic spatial extent r2 (Bohr^2): 1046.9323
Zero-point vibrational energy (Hartree): 0.112197
Internal energy at 0 K (Hartree): -453.956671
Internal energy at 298.15 K (Hartree): -453.947951
Enthalpy at 298.15 K (Hartree): -453.947007
Free energy at 298.15 K (Hartree): -453.990385
Heat capacity at 298.15 K (cal/mol K): 30.547
Atomization energy at 0 K (kcal/mol): -1521.265676137
Atomization energy at 298.15 K (kcal/mol): -1529.125226362
Atomization enthalpy at 298.15 K (kcal/mol): -1537.42215036
Atomization free energy at 298.15 K (kcal/mol): -1419.03630242