Molecule SMILES: CC12OC3C(C13)C2C#N
Rotational constants A, B, C (GHz): 2.69982, 1.68248, 1.36236
Dipole moment mu (Debye): 5.1553
Isotropic polarizability alpha (Bohr^3): 72.0
HOMO energy (Hartree): -0.253
LUMO energy (Hartree): 0.0183
HOMO-LUMO gap (Hartree): 0.2713
Electronic spatial extent r2 (Bohr^2): 973.5971
Zero-point vibrational energy (Hartree): 0.123919
Internal energy at 0 K (Hartree): -400.70069
Internal energy at 298.15 K (Hartree): -400.693208
Enthalpy at 298.15 K (Hartree): -400.692263
Free energy at 298.15 K (Hartree): -400.732539
Heat capacity at 298.15 K (cal/mol K): 28.985
Atomization energy at 0 K (kcal/mol): -1645.9153189151
Atomization energy at 298.15 K (kcal/mol): -1655.4415330441
Atomization enthalpy at 298.15 K (kcal/mol): -1664.330825538
Atomization free energy at 298.15 K (kcal/mol): -1536.394290618