Molecule SMILES: CC1C(O)C1OCC#N
Rotational constants A, B, C (GHz): 3.12731, 0.91432, 0.86065
Dipole moment mu (Debye): 5.3844
Isotropic polarizability alpha (Bohr^3): 73.47
HOMO energy (Hartree): -0.2608
LUMO energy (Hartree): 0.0129
HOMO-LUMO gap (Hartree): 0.2737
Electronic spatial extent r2 (Bohr^2): 1402.5395
Zero-point vibrational energy (Hartree): 0.145161
Internal energy at 0 K (Hartree): -439.057922
Internal energy at 298.15 K (Hartree): -439.048048
Enthalpy at 298.15 K (Hartree): -439.047104
Free energy at 298.15 K (Hartree): -439.093449
Heat capacity at 298.15 K (cal/mol K): 34.596
Atomization energy at 0 K (kcal/mol): -1733.0631413261
Atomization energy at 298.15 K (kcal/mol): -1742.864831906
Atomization enthalpy at 298.15 K (kcal/mol): -1752.940743919
Atomization free energy at 298.15 K (kcal/mol): -1612.223105687