Molecule SMILES: OC1(C#N)C2C3CN2C13
Rotational constants A, B, C (GHz): 3.60744, 1.49002, 1.21009
Dipole moment mu (Debye): 4.3831
Isotropic polarizability alpha (Bohr^3): 70.15
HOMO energy (Hartree): -0.2549
LUMO energy (Hartree): 0.0068
HOMO-LUMO gap (Hartree): 0.2617
Electronic spatial extent r2 (Bohr^2): 994.4578
Zero-point vibrational energy (Hartree): 0.112555
Internal energy at 0 K (Hartree): -416.705551
Internal energy at 298.15 K (Hartree): -416.698318
Enthalpy at 298.15 K (Hartree): -416.697374
Free energy at 298.15 K (Hartree): -416.737082
Heat capacity at 298.15 K (cal/mol K): 28.048
Atomization energy at 0 K (kcal/mol): -1500.3614688201
Atomization energy at 298.15 K (kcal/mol): -1509.154752437
Atomization enthalpy at 298.15 K (kcal/mol): -1517.451676435
Atomization free energy at 298.15 K (kcal/mol): -1397.018266628