Molecule SMILES: CC12OC1C(N)C2C#N
Rotational constants A, B, C (GHz): 2.16526, 1.74436, 1.17634
Dipole moment mu (Debye): 5.5445
Isotropic polarizability alpha (Bohr^3): 72.79
HOMO energy (Hartree): -0.2445
LUMO energy (Hartree): 0.0255
HOMO-LUMO gap (Hartree): 0.2699
Electronic spatial extent r2 (Bohr^2): 1077.2721
Zero-point vibrational energy (Hartree): 0.135396
Internal energy at 0 K (Hartree): -417.98197
Internal energy at 298.15 K (Hartree): -417.973256
Enthalpy at 298.15 K (Hartree): -417.972312
Free energy at 298.15 K (Hartree): -418.01522
Heat capacity at 298.15 K (cal/mol K): 32.413
Atomization energy at 0 K (kcal/mol): -1673.474259177
Atomization energy at 298.15 K (kcal/mol): -1683.115307453
Atomization enthalpy at 298.15 K (kcal/mol): -1692.598223461
Atomization free energy at 298.15 K (kcal/mol): -1557.8387831841