Molecule SMILES: OC(C1CN1)C(=O)C#N
Rotational constants A, B, C (GHz): 2.63059, 1.238, 0.96974
Dipole moment mu (Debye): 2.4911
Isotropic polarizability alpha (Bohr^3): 67.35
HOMO energy (Hartree): -0.2619
LUMO energy (Hartree): -0.1081
HOMO-LUMO gap (Hartree): 0.1538
Electronic spatial extent r2 (Bohr^2): 1191.1898
Zero-point vibrational energy (Hartree): 0.111576
Internal energy at 0 K (Hartree): -453.924318
Internal energy at 298.15 K (Hartree): -453.915579
Enthalpy at 298.15 K (Hartree): -453.914635
Free energy at 298.15 K (Hartree): -453.958526
Heat capacity at 298.15 K (cal/mol K): 30.889
Atomization energy at 0 K (kcal/mol): -1500.9638774601
Atomization energy at 298.15 K (kcal/mol): -1508.811505014
Atomization enthalpy at 298.15 K (kcal/mol): -1517.108429012
Atomization free energy at 298.15 K (kcal/mol): -1399.0444931891