Molecule SMILES: O=COCC1NC1C#N
Rotational constants A, B, C (GHz): 3.72321, 0.81254, 0.77423
Dipole moment mu (Debye): 4.3191
Isotropic polarizability alpha (Bohr^3): 67.73
HOMO energy (Hartree): -0.2839
LUMO energy (Hartree): -0.0085
HOMO-LUMO gap (Hartree): 0.2754
Electronic spatial extent r2 (Bohr^2): 1439.6608
Zero-point vibrational energy (Hartree): 0.111913
Internal energy at 0 K (Hartree): -453.942007
Internal energy at 298.15 K (Hartree): -453.933245
Enthalpy at 298.15 K (Hartree): -453.932301
Free energy at 298.15 K (Hartree): -453.977092
Heat capacity at 298.15 K (cal/mol K): 29.997
Atomization energy at 0 K (kcal/mol): -1512.063884161
Atomization energy at 298.15 K (kcal/mol): -1519.8970790081
Atomization enthalpy at 298.15 K (kcal/mol): -1528.194003006
Atomization free energy at 298.15 K (kcal/mol): -1410.6948252831