Molecule SMILES: OC1C2C1C(=O)C2C#N
Rotational constants A, B, C (GHz): 2.86856, 1.34045, 1.10538
Dipole moment mu (Debye): 6.0684
Isotropic polarizability alpha (Bohr^3): 67.42
HOMO energy (Hartree): -0.2655
LUMO energy (Hartree): -0.0388
HOMO-LUMO gap (Hartree): 0.2267
Electronic spatial extent r2 (Bohr^2): 1076.6277
Zero-point vibrational energy (Hartree): 0.100233
Internal energy at 0 K (Hartree): -436.67596
Internal energy at 298.15 K (Hartree): -436.668126
Enthalpy at 298.15 K (Hartree): -436.667182
Free energy at 298.15 K (Hartree): -436.708635
Heat capacity at 298.15 K (cal/mol K): 28.907
Atomization energy at 0 K (kcal/mol): -1494.063788496
Atomization energy at 298.15 K (kcal/mol): -1501.59138646
Atomization enthalpy at 298.15 K (kcal/mol): -1509.295314453
Atomization free energy at 298.15 K (kcal/mol): -1398.176020733