Molecule SMILES: CC12OC1C(C#N)C2N
Rotational constants A, B, C (GHz): 3.20535, 1.3233, 1.12342
Dipole moment mu (Debye): 4.5906
Isotropic polarizability alpha (Bohr^3): 73.1
HOMO energy (Hartree): -0.2481
LUMO energy (Hartree): 0.0218
HOMO-LUMO gap (Hartree): 0.2699
Electronic spatial extent r2 (Bohr^2): 1108.8855
Zero-point vibrational energy (Hartree): 0.135471
Internal energy at 0 K (Hartree): -417.984866
Internal energy at 298.15 K (Hartree): -417.976162
Enthalpy at 298.15 K (Hartree): -417.975218
Free energy at 298.15 K (Hartree): -418.01809
Heat capacity at 298.15 K (cal/mol K): 32.398
Atomization energy at 0 K (kcal/mol): -1675.2915252411
Atomization energy at 298.15 K (kcal/mol): -1684.9388486071
Atomization enthalpy at 298.15 K (kcal/mol): -1694.421764615
Atomization free energy at 298.15 K (kcal/mol): -1559.639734014