Molecule SMILES: COC(C)C1=CN=CO1
Rotational constants A, B, C (GHz): 2.94462, 1.19016, 0.99554
Dipole moment mu (Debye): 1.9724
Isotropic polarizability alpha (Bohr^3): 74.07
HOMO energy (Hartree): -0.2398
LUMO energy (Hartree): 0.0022
HOMO-LUMO gap (Hartree): 0.2419
Electronic spatial extent r2 (Bohr^2): 1237.2083
Zero-point vibrational energy (Hartree): 0.147336
Internal energy at 0 K (Hartree): -439.107069
Internal energy at 298.15 K (Hartree): -439.098196
Enthalpy at 298.15 K (Hartree): -439.097251
Free energy at 298.15 K (Hartree): -439.141398
Heat capacity at 298.15 K (cal/mol K): 31.626
Atomization energy at 0 K (kcal/mol): -1763.9033261491
Atomization energy at 298.15 K (kcal/mol): -1774.333153238
Atomization enthalpy at 298.15 K (kcal/mol): -1784.408437742
Atomization free energy at 298.15 K (kcal/mol): -1642.3115347281