Molecule SMILES: OC1C=C(NC1=O)C#N
Rotational constants A, B, C (GHz): 3.76662, 1.11936, 0.89083
Dipole moment mu (Debye): 1.4009
Isotropic polarizability alpha (Bohr^3): 67.77
HOMO energy (Hartree): -0.2592
LUMO energy (Hartree): -0.0732
HOMO-LUMO gap (Hartree): 0.186
Electronic spatial extent r2 (Bohr^2): 1193.0777
Zero-point vibrational energy (Hartree): 0.089368
Internal energy at 0 K (Hartree): -452.788627
Internal energy at 298.15 K (Hartree): -452.780698
Enthalpy at 298.15 K (Hartree): -452.779754
Free energy at 298.15 K (Hartree): -452.821397
Heat capacity at 298.15 K (cal/mol K): 28.77
Atomization energy at 0 K (kcal/mol): -1416.1591736551
Atomization energy at 298.15 K (kcal/mol): -1422.737978011
Atomization enthalpy at 298.15 K (kcal/mol): -1429.848909999
Atomization free energy at 298.15 K (kcal/mol): -1326.708393214