Molecule SMILES: OC1C(NC=O)C1C#N
Rotational constants A, B, C (GHz): 2.45618, 1.20129, 0.99702
Dipole moment mu (Debye): 4.2116
Isotropic polarizability alpha (Bohr^3): 68.47
HOMO energy (Hartree): -0.258
LUMO energy (Hartree): 0.0032
HOMO-LUMO gap (Hartree): 0.2611
Electronic spatial extent r2 (Bohr^2): 1197.4926
Zero-point vibrational energy (Hartree): 0.111771
Internal energy at 0 K (Hartree): -453.958814
Internal energy at 298.15 K (Hartree): -453.949887
Enthalpy at 298.15 K (Hartree): -453.948943
Free energy at 298.15 K (Hartree): -453.993521
Heat capacity at 298.15 K (cal/mol K): 31.362
Atomization energy at 0 K (kcal/mol): -1522.6104279241
Atomization energy at 298.15 K (kcal/mol): -1530.340083786
Atomization enthalpy at 298.15 K (kcal/mol): -1538.637007784
Atomization free energy at 298.15 K (kcal/mol): -1421.004170644