Molecule SMILES: OC12CN(C1)C2C1CO1
Rotational constants A, B, C (GHz): 3.19149, 1.31831, 1.16772
Dipole moment mu (Debye): 1.4868
Isotropic polarizability alpha (Bohr^3): 72.4
HOMO energy (Hartree): -0.2459
LUMO energy (Hartree): 0.0667
HOMO-LUMO gap (Hartree): 0.3126
Electronic spatial extent r2 (Bohr^2): 1100.6854
Zero-point vibrational energy (Hartree): 0.147817
Internal energy at 0 K (Hartree): -438.973098
Internal energy at 298.15 K (Hartree): -438.96523
Enthalpy at 298.15 K (Hartree): -438.964286
Free energy at 298.15 K (Hartree): -439.005742
Heat capacity at 298.15 K (cal/mol K): 30.399
Atomization energy at 0 K (kcal/mol): -1679.83531791
Atomization energy at 298.15 K (kcal/mol): -1690.895791544
Atomization enthalpy at 298.15 K (kcal/mol): -1700.971703557
Atomization free energy at 298.15 K (kcal/mol): -1557.186173824