Molecule SMILES: O=CC1CN1C(=O)C#N
Rotational constants A, B, C (GHz): 2.87298, 1.31325, 1.17257
Dipole moment mu (Debye): 5.7785
Isotropic polarizability alpha (Bohr^3): 66.0
HOMO energy (Hartree): -0.2839
LUMO energy (Hartree): -0.0798
HOMO-LUMO gap (Hartree): 0.2041
Electronic spatial extent r2 (Bohr^2): 1052.6208
Zero-point vibrational energy (Hartree): 0.087383
Internal energy at 0 K (Hartree): -452.743994
Internal energy at 298.15 K (Hartree): -452.735591
Enthalpy at 298.15 K (Hartree): -452.734647
Free energy at 298.15 K (Hartree): -452.777862
Heat capacity at 298.15 K (cal/mol K): 28.63
Atomization energy at 0 K (kcal/mol): -1388.151564458
Atomization energy at 298.15 K (kcal/mol): -1394.432929548
Atomization enthalpy at 298.15 K (kcal/mol): -1401.543861536
Atomization free energy at 298.15 K (kcal/mol): -1299.3897888991