Molecule SMILES: CC1C(C=O)C1(O)C#N
Rotational constants A, B, C (GHz): 2.24233, 1.2213, 0.99765
Dipole moment mu (Debye): 2.808
Isotropic polarizability alpha (Bohr^3): 72.57
HOMO energy (Hartree): -0.263
LUMO energy (Hartree): -0.0472
HOMO-LUMO gap (Hartree): 0.2158
Electronic spatial extent r2 (Bohr^2): 1226.156
Zero-point vibrational energy (Hartree): 0.121542
Internal energy at 0 K (Hartree): -437.887503
Internal energy at 298.15 K (Hartree): -437.878098
Enthalpy at 298.15 K (Hartree): -437.877154
Free energy at 298.15 K (Hartree): -437.92188
Heat capacity at 298.15 K (cal/mol K): 33.459
Atomization energy at 0 K (kcal/mol): -1626.4663049691
Atomization energy at 298.15 K (kcal/mol): -1634.7851917821
Atomization enthalpy at 298.15 K (kcal/mol): -1643.6751117851
Atomization free energy at 298.15 K (kcal/mol): -1518.275595752