Molecule SMILES: NC12CC3OC1C23C#N
Rotational constants A, B, C (GHz): 2.51976, 1.66262, 1.29386
Dipole moment mu (Debye): 4.7496
Isotropic polarizability alpha (Bohr^3): 71.33
HOMO energy (Hartree): -0.2429
LUMO energy (Hartree): 0.0086
HOMO-LUMO gap (Hartree): 0.2515
Electronic spatial extent r2 (Bohr^2): 989.5092
Zero-point vibrational energy (Hartree): 0.113583
Internal energy at 0 K (Hartree): -416.745743
Internal energy at 298.15 K (Hartree): -416.738388
Enthalpy at 298.15 K (Hartree): -416.737444
Free energy at 298.15 K (Hartree): -416.77748
Heat capacity at 298.15 K (cal/mol K): 28.631
Atomization energy at 0 K (kcal/mol): -1525.582310548
Atomization energy at 298.15 K (kcal/mol): -1534.299038067
Atomization enthalpy at 298.15 K (kcal/mol): -1542.595962065
Atomization free energy at 298.15 K (kcal/mol): -1422.36837521