Molecule SMILES: OC1C(C#N)C1C1CN1
Rotational constants A, B, C (GHz): 2.43723, 1.26382, 1.01895
Dipole moment mu (Debye): 5.1889
Isotropic polarizability alpha (Bohr^3): 74.21
HOMO energy (Hartree): -0.2465
LUMO energy (Hartree): 0.0211
HOMO-LUMO gap (Hartree): 0.2676
Electronic spatial extent r2 (Bohr^2): 1205.3614
Zero-point vibrational energy (Hartree): 0.135934
Internal energy at 0 K (Hartree): -417.967194
Internal energy at 298.15 K (Hartree): -417.958414
Enthalpy at 298.15 K (Hartree): -417.95747
Free energy at 298.15 K (Hartree): -418.001339
Heat capacity at 298.15 K (cal/mol K): 31.914
Atomization energy at 0 K (kcal/mol): -1664.202186193
Atomization energy at 298.15 K (kcal/mol): -1673.8018188751
Atomization enthalpy at 298.15 K (kcal/mol): -1683.284734883
Atomization free energy at 298.15 K (kcal/mol): -1549.128330755