Molecule SMILES: CC1NC1C1OC1C#N
Rotational constants A, B, C (GHz): 3.52573, 0.98014, 0.84154
Dipole moment mu (Debye): 3.0195
Isotropic polarizability alpha (Bohr^3): 74.39
HOMO energy (Hartree): -0.2656
LUMO energy (Hartree): -0.0042
HOMO-LUMO gap (Hartree): 0.2614
Electronic spatial extent r2 (Bohr^2): 1362.7453
Zero-point vibrational energy (Hartree): 0.135166
Internal energy at 0 K (Hartree): -417.96726
Internal energy at 298.15 K (Hartree): -417.958416
Enthalpy at 298.15 K (Hartree): -417.957472
Free energy at 298.15 K (Hartree): -418.001761
Heat capacity at 298.15 K (cal/mol K): 31.756
Atomization energy at 0 K (kcal/mol): -1664.2436017871
Atomization energy at 298.15 K (kcal/mol): -1673.803073893
Atomization enthalpy at 298.15 K (kcal/mol): -1683.285989901
Atomization free energy at 298.15 K (kcal/mol): -1549.393139553