Molecule SMILES: COC(C)C1CN=CO1
Rotational constants A, B, C (GHz): 3.22433, 1.09796, 0.89031
Dipole moment mu (Debye): 2.1741
Isotropic polarizability alpha (Bohr^3): 75.48
HOMO energy (Hartree): -0.2467
LUMO energy (Hartree): 0.0248
HOMO-LUMO gap (Hartree): 0.2714
Electronic spatial extent r2 (Bohr^2): 1336.8612
Zero-point vibrational energy (Hartree): 0.170462
Internal energy at 0 K (Hartree): -440.291767
Internal energy at 298.15 K (Hartree): -440.282342
Enthalpy at 298.15 K (Hartree): -440.281398
Free energy at 298.15 K (Hartree): -440.326856
Heat capacity at 298.15 K (cal/mol K): 33.569
Atomization energy at 0 K (kcal/mol): -1879.4603635171
Atomization energy at 298.15 K (kcal/mol): -1891.3209111261
Atomization enthalpy at 298.15 K (kcal/mol): -1902.582815149
Atomization free energy at 298.15 K (kcal/mol): -1744.9745171641