Molecule SMILES: CC1OC2C(N)C12C#N
Rotational constants A, B, C (GHz): 2.28903, 1.4622, 1.23268
Dipole moment mu (Debye): 3.8329
Isotropic polarizability alpha (Bohr^3): 74.47
HOMO energy (Hartree): -0.2397
LUMO energy (Hartree): 0.0106
HOMO-LUMO gap (Hartree): 0.2504
Electronic spatial extent r2 (Bohr^2): 1091.238
Zero-point vibrational energy (Hartree): 0.135862
Internal energy at 0 K (Hartree): -417.972065
Internal energy at 298.15 K (Hartree): -417.963427
Enthalpy at 298.15 K (Hartree): -417.962483
Free energy at 298.15 K (Hartree): -418.005069
Heat capacity at 298.15 K (cal/mol K): 32.328
Atomization energy at 0 K (kcal/mol): -1667.258782532
Atomization energy at 298.15 K (kcal/mol): -1676.947521492
Atomization enthalpy at 298.15 K (kcal/mol): -1686.4304375
Atomization free energy at 298.15 K (kcal/mol): -1551.468939325