Molecule SMILES: CC1C(O)CC1(O)C#N
Rotational constants A, B, C (GHz): 2.57047, 1.27717, 1.07669
Dipole moment mu (Debye): 3.1412
Isotropic polarizability alpha (Bohr^3): 72.43
HOMO energy (Hartree): -0.2724
LUMO energy (Hartree): 0.0106
HOMO-LUMO gap (Hartree): 0.283
Electronic spatial extent r2 (Bohr^2): 1171.0863
Zero-point vibrational energy (Hartree): 0.145435
Internal energy at 0 K (Hartree): -439.08188
Internal energy at 298.15 K (Hartree): -439.072251
Enthalpy at 298.15 K (Hartree): -439.071307
Free energy at 298.15 K (Hartree): -439.116042
Heat capacity at 298.15 K (cal/mol K): 35.48
Atomization energy at 0 K (kcal/mol): -1748.0970019481
Atomization energy at 298.15 K (kcal/mol): -1758.052432233
Atomization enthalpy at 298.15 K (kcal/mol): -1768.128344246
Atomization free energy at 298.15 K (kcal/mol): -1626.400416524