Molecule SMILES: NC12C3OC(C13)C2C#N
Rotational constants A, B, C (GHz): 2.63305, 1.73901, 1.30396
Dipole moment mu (Debye): 6.2244
Isotropic polarizability alpha (Bohr^3): 68.54
HOMO energy (Hartree): -0.2404
LUMO energy (Hartree): 0.0201
HOMO-LUMO gap (Hartree): 0.2605
Electronic spatial extent r2 (Bohr^2): 965.2894
Zero-point vibrational energy (Hartree): 0.112904
Internal energy at 0 K (Hartree): -416.737493
Internal energy at 298.15 K (Hartree): -416.729946
Enthalpy at 298.15 K (Hartree): -416.729002
Free energy at 298.15 K (Hartree): -416.769554
Heat capacity at 298.15 K (cal/mol K): 28.852
Atomization energy at 0 K (kcal/mol): -1520.405361298
Atomization energy at 298.15 K (kcal/mol): -1529.001607089
Atomization enthalpy at 298.15 K (kcal/mol): -1537.298531087
Atomization free energy at 298.15 K (kcal/mol): -1417.394738876