Molecule SMILES: COC1C(OC1=O)C#N
Rotational constants A, B, C (GHz): 2.53405, 1.25273, 0.91465
Dipole moment mu (Debye): 3.5766
Isotropic polarizability alpha (Bohr^3): 63.81
HOMO energy (Hartree): -0.2784
LUMO energy (Hartree): -0.0281
HOMO-LUMO gap (Hartree): 0.2503
Electronic spatial extent r2 (Bohr^2): 1222.6954
Zero-point vibrational energy (Hartree): 0.099317
Internal energy at 0 K (Hartree): -473.831638
Internal energy at 298.15 K (Hartree): -473.823029
Enthalpy at 298.15 K (Hartree): -473.822085
Free energy at 298.15 K (Hartree): -473.865865
Heat capacity at 298.15 K (cal/mol K): 29.358
Atomization energy at 0 K (kcal/mol): -1455.0772818351
Atomization energy at 298.15 K (kcal/mol): -1462.1179328151
Atomization enthalpy at 298.15 K (kcal/mol): -1469.8218608081
Atomization free energy at 298.15 K (kcal/mol): -1359.907384368