Molecule SMILES: O=CNC(C#N)C1CO1
Rotational constants A, B, C (GHz): 2.54558, 1.16695, 0.91708
Dipole moment mu (Debye): 3.1212
Isotropic polarizability alpha (Bohr^3): 67.35
HOMO energy (Hartree): -0.2786
LUMO energy (Hartree): -0.0022
HOMO-LUMO gap (Hartree): 0.2763
Electronic spatial extent r2 (Bohr^2): 1250.6037
Zero-point vibrational energy (Hartree): 0.111752
Internal energy at 0 K (Hartree): -453.947889
Internal energy at 298.15 K (Hartree): -453.939037
Enthalpy at 298.15 K (Hartree): -453.938093
Free energy at 298.15 K (Hartree): -453.982903
Heat capacity at 298.15 K (cal/mol K): 30.377
Atomization energy at 0 K (kcal/mol): -1515.754892099
Atomization energy at 298.15 K (kcal/mol): -1523.531611136
Atomization enthalpy at 298.15 K (kcal/mol): -1531.828535134
Atomization free energy at 298.15 K (kcal/mol): -1414.341280082