Molecule SMILES: C1C2C1C1(CO1)C1CN21
Rotational constants A, B, C (GHz): 2.85316, 1.79428, 1.3983
Dipole moment mu (Debye): 1.0326
Isotropic polarizability alpha (Bohr^3): 74.33
HOMO energy (Hartree): -0.2329
LUMO energy (Hartree): 0.0583
HOMO-LUMO gap (Hartree): 0.2912
Electronic spatial extent r2 (Bohr^2): 961.0169
Zero-point vibrational energy (Hartree): 0.149063
Internal energy at 0 K (Hartree): -401.877937
Internal energy at 298.15 K (Hartree): -401.871
Enthalpy at 298.15 K (Hartree): -401.870056
Free energy at 298.15 K (Hartree): -401.909092
Heat capacity at 298.15 K (cal/mol K): 28.559
Atomization energy at 0 K (kcal/mol): -1756.796786724
Atomization energy at 298.15 K (kcal/mol): -1768.442098746
Atomization enthalpy at 298.15 K (kcal/mol): -1778.518010759
Atomization free energy at 298.15 K (kcal/mol): -1633.469305409