Molecule SMILES: CC12COC1C2(N)C#N
Rotational constants A, B, C (GHz): 2.61055, 1.51616, 1.20855
Dipole moment mu (Debye): 2.5659
Isotropic polarizability alpha (Bohr^3): 73.88
HOMO energy (Hartree): -0.2492
LUMO energy (Hartree): 0.0155
HOMO-LUMO gap (Hartree): 0.2647
Electronic spatial extent r2 (Bohr^2): 1062.182
Zero-point vibrational energy (Hartree): 0.135375
Internal energy at 0 K (Hartree): -417.969287
Internal energy at 298.15 K (Hartree): -417.960568
Enthalpy at 298.15 K (Hartree): -417.959624
Free energy at 298.15 K (Hartree): -418.002208
Heat capacity at 298.15 K (cal/mol K): 32.696
Atomization energy at 0 K (kcal/mol): -1665.5155625301
Atomization energy at 298.15 K (kcal/mol): -1675.1534732611
Atomization enthalpy at 298.15 K (kcal/mol): -1684.636389269
Atomization free energy at 298.15 K (kcal/mol): -1549.673636076