Molecule SMILES: C1C(CN1)(C(=O)C#N)O
Rotational constants A, B, C (GHz): 3.36416, 1.20958, 1.02757
Dipole moment mu (Debye): 4.4974
Isotropic polarizability alpha (Bohr^3): 67.02
HOMO energy (Hartree): -0.2546
LUMO energy (Hartree): -0.0953
HOMO-LUMO gap (Hartree): 0.1593
Electronic spatial extent r2 (Bohr^2): 1136.6876
Zero-point vibrational energy (Hartree): 0.111315
Internal energy at 0 K (Hartree): -453.924424
Internal energy at 298.15 K (Hartree): -453.915649
Enthalpy at 298.15 K (Hartree): -453.914704
Free energy at 298.15 K (Hartree): -453.959099
Heat capacity at 298.15 K (cal/mol K): 31.126
Atomization energy at 0 K (kcal/mol): -1501.030393414
Atomization energy at 298.15 K (kcal/mol): -1508.855430644
Atomization enthalpy at 298.15 K (kcal/mol): -1517.151727133
Atomization free energy at 298.15 K (kcal/mol): -1399.404055846