Molecule SMILES: NC12C3OC1C3C2C#N
Rotational constants A, B, C (GHz): 3.25536, 1.4422, 1.21479
Dipole moment mu (Debye): 3.0052
Isotropic polarizability alpha (Bohr^3): 69.8
HOMO energy (Hartree): -0.2445
LUMO energy (Hartree): 0.0205
HOMO-LUMO gap (Hartree): 0.2651
Electronic spatial extent r2 (Bohr^2): 1006.2512
Zero-point vibrational energy (Hartree): 0.112756
Internal energy at 0 K (Hartree): -416.717143
Internal energy at 298.15 K (Hartree): -416.709778
Enthalpy at 298.15 K (Hartree): -416.708834
Free energy at 298.15 K (Hartree): -416.748957
Heat capacity at 298.15 K (cal/mol K): 28.492
Atomization energy at 0 K (kcal/mol): -1507.6355531481
Atomization energy at 298.15 K (kcal/mol): -1516.346005577
Atomization enthalpy at 298.15 K (kcal/mol): -1524.642929575
Atomization free energy at 298.15 K (kcal/mol): -1404.469936003