Molecule SMILES: COC(C)C1=NC=CO1
Rotational constants A, B, C (GHz): 2.83255, 1.3076, 1.01106
Dipole moment mu (Debye): 2.215
Isotropic polarizability alpha (Bohr^3): 74.28
HOMO energy (Hartree): -0.2436
LUMO energy (Hartree): -0.0029
HOMO-LUMO gap (Hartree): 0.2408
Electronic spatial extent r2 (Bohr^2): 1208.0053
Zero-point vibrational energy (Hartree): 0.147139
Internal energy at 0 K (Hartree): -439.107521
Internal energy at 298.15 K (Hartree): -439.098568
Enthalpy at 298.15 K (Hartree): -439.097624
Free energy at 298.15 K (Hartree): -439.142565
Heat capacity at 298.15 K (cal/mol K): 31.75
Atomization energy at 0 K (kcal/mol): -1764.1869602171
Atomization energy at 298.15 K (kcal/mol): -1774.5665865861
Atomization enthalpy at 298.15 K (kcal/mol): -1784.642498599
Atomization free energy at 298.15 K (kcal/mol): -1643.0438377311