Molecule SMILES: CC1C(O)C(=O)C1C#N
Rotational constants A, B, C (GHz): 2.67562, 1.34573, 1.06007
Dipole moment mu (Debye): 3.8576
Isotropic polarizability alpha (Bohr^3): 69.83
HOMO energy (Hartree): -0.2717
LUMO energy (Hartree): -0.0527
HOMO-LUMO gap (Hartree): 0.2191
Electronic spatial extent r2 (Bohr^2): 1126.595
Zero-point vibrational energy (Hartree): 0.122271
Internal energy at 0 K (Hartree): -437.9002
Internal energy at 298.15 K (Hartree): -437.890979
Enthalpy at 298.15 K (Hartree): -437.890035
Free energy at 298.15 K (Hartree): -437.934498
Heat capacity at 298.15 K (cal/mol K): 32.574
Atomization energy at 0 K (kcal/mol): -1634.4337867421
Atomization energy at 298.15 K (kcal/mol): -1642.868135211
Atomization enthalpy at 298.15 K (kcal/mol): -1651.758055214
Atomization free energy at 298.15 K (kcal/mol): -1526.193504314