Molecule SMILES: OC12C3NC1CC23C#N
Rotational constants A, B, C (GHz): 2.81039, 1.53985, 1.29493
Dipole moment mu (Debye): 4.7178
Isotropic polarizability alpha (Bohr^3): 71.69
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): 0.0201
HOMO-LUMO gap (Hartree): 0.2613
Electronic spatial extent r2 (Bohr^2): 988.7051
Zero-point vibrational energy (Hartree): 0.113759
Internal energy at 0 K (Hartree): -416.746782
Internal energy at 298.15 K (Hartree): -416.739473
Enthalpy at 298.15 K (Hartree): -416.738529
Free energy at 298.15 K (Hartree): -416.778416
Heat capacity at 298.15 K (cal/mol K): 28.443
Atomization energy at 0 K (kcal/mol): -1526.234292399
Atomization energy at 298.15 K (kcal/mol): -1534.979885332
Atomization enthalpy at 298.15 K (kcal/mol): -1543.2768093301
Atomization free energy at 298.15 K (kcal/mol): -1422.955723634